3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid

C14H7ClFNO2 — CID 114020598

IUPAC3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
SMILESN#Cc1cc(F)cc(-c2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H7ClFNO2/c15-12-4-10(3-11(5-12)14(18)19)9-1-8(7-17)2-13(16)6-9/h1-6H,(H,18,19)
InChIKeyCLYGWXMCJVPAIK-UHFFFAOYSA-N
MW275.67 g/mol
LogP3.72
Rot. Bonds2

About 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid

3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid (PubChem CID 114020598) has the molecular formula C14H7ClFNO2 and a molecular weight of 275.67 g/mol. Its IUPAC name is 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
PubChem CID114020598
Molecular FormulaC14H7ClFNO2
Molecular Weight275.67 g/mol
Exact Mass275.01
IUPAC Name3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
SMILESN#Cc1cc(F)cc(-c2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H7ClFNO2/c15-12-4-10(3-11(5-12)14(18)19)9-1-8(7-17)2-13(16)6-9/h1-6H,(H,18,19)
InChIKeyCLYGWXMCJVPAIK-UHFFFAOYSA-N
XLogP3.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.67
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
CID 103186503
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid
CID 176508653
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301
4-(3-carboxy-5-chlorophenyl)thiophene-2-carboxylic acid
CID 53226840
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
CID 53226890
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid?
The IUPAC name of 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid (CID 114020598) is 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid is N#Cc1cc(F)cc(-c2cc(Cl)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid?
The InChIKey is CLYGWXMCJVPAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNO2/c15-12-4-10(3-11(5-12)14(18)19)9-1-8(7-17)2-13(16)6-9/h1-6H,(H,18,19).
What are the key properties of 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid?
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid has a molecular weight of 275.67 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid is sourced from PubChem (CID 114020598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).