ChemFOnt: Showing chemical card for (2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid (CFc000239665)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:55 UTC

Chemfont ID

CFc000239665

Molecule Identification

Common Name

(2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid

Definition

(2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on (2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-7-Tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate	Generator
7-Tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate	HMDB

Chemical Formula

C₁₅H₁₄ClF₃O₃

Average Molecular Weight

334.72

Monoisotopic Molecular Weight

334.0583565

IUPAC Name

7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Traditional Name

7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=C(Cl)C=C2C=C(C(OC2=C1)C(F)(F)F)C(O)=O

InChI Identifier

InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)

InChI Key

QGCKNIAMHUUUDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organofluoride
Organochloride
Organohalogen compound
Carbonyl group
Alkyl fluoride
Organic oxygen compound
Alkyl halide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	5.16	ALOGPS
logP	4.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.98 m³·mol⁻¹	ChemAxon
Polarizability	30.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260149

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8081394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9905741

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid (CFc000239665)

MOL for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

3D MOL for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

3D SDF for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

3D-SDF for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

PDB for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

3D PDB for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

SMILES for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

INCHI for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

Structure for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)

3D Structure for CFc000239665 ((2s)-7-Tert-Butyl-6-Chloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid)