ChemFOnt: Showing chemical card for 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid (CFc000229607)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:27 UTC

Chemfont ID

CFc000229607

Molecule Identification

Common Name

1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid

Definition

1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. 1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylate	Generator
1-(3',4'-dichloro-2-fluoro(1,1'-Biphenyl)-4-yl)cyclopropanecarboxylic acid	MeSH

Chemical Formula

C₁₆H₁₁Cl₂FO₂

Average Molecular Weight

325.162

Monoisotopic Molecular Weight

324.012013215

IUPAC Name

1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid

Traditional Name

1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1(CC1)C1=CC(F)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)

InChI Key

LIYLTQQDABRNRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Polychlorinated biphenyls

Alternative Parents

Substituents

Polychlorinated biphenyl
1,2-dichlorobenzene
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organofluoride
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organochloride
Organohalogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.0011 g/L	ALOGPS
logP	4.98	ALOGPS
logP	5.24	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.89	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	3	ChemAxon
Refractivity	79.6 m³·mol⁻¹	ChemAxon
Polarizability	31.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

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

9996409

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid (CFc000229607)

MOL for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

3D MOL for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

3D SDF for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

3D-SDF for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

PDB for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

3D PDB for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

SMILES for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

INCHI for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

Structure for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)

3D Structure for CFc000229607 (1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid)