ChemFOnt: Showing chemical card for 4-Fluorocyclohexane-1-carboxylic acid (CFc000225962)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:49 UTC

Chemfont ID

CFc000225962

Molecule Identification

Common Name

4-Fluorocyclohexane-1-carboxylic acid

Definition

4-fluorocyclohexane-1-carboxylic acid, also known as 4-fluorocc6cooh, belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. Based on a literature review very few articles have been published on 4-fluorocyclohexane-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Fluorocyclohexane-1-carboxylate	Generator
4-FluorocC6cooh	MeSH
4-Fluorocyclohexanecarboxylic acid	MeSH

Chemical Formula

C₇H₁₁FO₂

Average Molecular Weight

146.161

Monoisotopic Molecular Weight

146.074307757

IUPAC Name

4-fluorocyclohexane-1-carboxylic acid

Traditional Name

4-fluorocyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCC(F)CC1

InChI Identifier

InChI=1S/C7H11FO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)

InChI Key

IUMDEBKXOXPBEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Cyclohexyl halides

Direct Parent

Cyclohexyl halides

Alternative Parents

Substituents

Cyclohexyl halide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Carbonyl group
Alkyl fluoride
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	22.4 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.39	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.82 m³·mol⁻¹	ChemAxon
Polarizability	14.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10172465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11999998

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Fluorocyclohexane-1-carboxylic acid (CFc000225962)

MOL for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

3D MOL for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

3D SDF for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

3D-SDF for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

PDB for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

3D PDB for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

SMILES for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

INCHI for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

Structure for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)

3D Structure for CFc000225962 (4-Fluorocyclohexane-1-carboxylic acid)