ChemFOnt: Showing chemical card for 2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid (CFc000041156)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:01 UTC

Chemfont ID

CFc000041156

Molecule Identification

Common Name

2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid

Definition

878

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,8-Bis-trifluoromethyl-4-quinoline carboxylate	Generator
2,8-MMQ	HMDB
2,8-Bis(trifluoromethyl)-4-quinolinecarboxylic acid	HMDB
Mefloquine carboxylic acid	HMDB
Carboxymefloquine	MeSH
2,8-Bis(trifluoromethyl)quinoline-4-carboxylate	Generator

Chemical Formula

C₁₂H₅F₆NO₂

Average Molecular Weight

309.164

Monoisotopic Molecular Weight

309.022447639

IUPAC Name

2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid

Traditional Name

2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C12H5F6NO2/c13-11(14,15)7-3-1-2-5-6(10(20)21)4-8(12(16,17)18)19-9(5)7/h1-4H,(H,20,21)

InChI Key

QJTJIQBSZLFWFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-4-carboxylic acid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
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 (HMDB: HMDB0060726)

Organ

Kidney (HMDB: HMDB0060726)
Liver (HMDB: HMDB0060726)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060726)

Cellular substructure

Cytoplasm (HMDB: HMDB0060726)
Membrane (HMDB: HMDB0060726)

Source

Endogenous

Endogenous (HMDB: HMDB0060726)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.81 m³·mol⁻¹	ChemAxon
Polarizability	22.01 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

HMDB0060726

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169721

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid (CFc000041156)

MOL for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

3D MOL for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

3D SDF for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

3D-SDF for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

PDB for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

3D PDB for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

SMILES for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

INCHI for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

Structure for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)

3D Structure for CFc000041156 (2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid)