3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid

C14H7F2NO2 — CID 103186678

IUPAC3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid
SMILESN#Cc1c(F)cccc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H7F2NO2/c15-10-5-8(4-9(6-10)14(18)19)11-2-1-3-13(16)12(11)7-17/h1-6H,(H,18,19)
InChIKeyKQGIZNJPBDFCCK-UHFFFAOYSA-N
MW259.21 g/mol
LogP3.20
Rot. Bonds2

About 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid

3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid (PubChem CID 103186678) has the molecular formula C14H7F2NO2 and a molecular weight of 259.21 g/mol. Its IUPAC name is 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid
PubChem CID103186678
Molecular FormulaC14H7F2NO2
Molecular Weight259.21 g/mol
Exact Mass259.04
IUPAC Name3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid
SMILESN#Cc1c(F)cccc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H7F2NO2/c15-10-5-8(4-9(6-10)14(18)19)11-2-1-3-13(16)12(11)7-17/h1-6H,(H,18,19)
InChIKeyKQGIZNJPBDFCCK-UHFFFAOYSA-N
XLogP3.20
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-carboxy-5-fluorophenyl)-6-fluorobenzoic acid
CID 53227346
3-(3-cyano-2-fluorophenyl)-5-hydroxybenzoic acid
CID 53226098
4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
CID 63187452
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
2-fluoro-6-[4-(hydroxymethyl)phenyl]benzonitrile
CID 67529789
4-(3-carboxy-5-fluorophenyl)-3-hydroxybenzoic acid
CID 53227336
3-(2,3-difluorophenyl)-5-fluorobenzoyl chloride
CID 134628961
3-amino-5-(2,3-difluorophenyl)benzoic acid
CID 53225919
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
2-fluoro-6-(4-fluoro-3-methylphenyl)benzonitrile
CID 114898472
2-(3,4-dimethylphenyl)-6-fluorobenzonitrile
CID 114898513

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid (CID 103186678) is 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid is N#Cc1c(F)cccc1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid?
The InChIKey is KQGIZNJPBDFCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO2/c15-10-5-8(4-9(6-10)14(18)19)11-2-1-3-13(16)12(11)7-17/h1-6H,(H,18,19).
What are the key properties of 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid?
3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid has a molecular weight of 259.21 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid is sourced from PubChem (CID 103186678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).