3-(3-chloro-4-fluoroanilino)benzoic acid

C13H9ClFNO2 — CID 82536192

IUPAC3-(3-chloro-4-fluoroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H9ClFNO2/c14-11-7-10(4-5-12(11)15)16-9-3-1-2-8(6-9)13(17)18/h1-7,16H,(H,17,18)
InChIKeyFUENWJGQYJCINR-UHFFFAOYSA-N
MW265.67 g/mol
LogP3.92
Rot. Bonds3

About 3-(3-chloro-4-fluoroanilino)benzoic acid

3-(3-chloro-4-fluoroanilino)benzoic acid (PubChem CID 82536192) has the molecular formula C13H9ClFNO2 and a molecular weight of 265.67 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)benzoic acid
PubChem CID82536192
Molecular FormulaC13H9ClFNO2
Molecular Weight265.67 g/mol
Exact Mass265.03
IUPAC Name3-(3-chloro-4-fluoroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H9ClFNO2/c14-11-7-10(4-5-12(11)15)16-9-3-1-2-8(6-9)13(17)18/h1-7,16H,(H,17,18)
InChIKeyFUENWJGQYJCINR-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
3-chloro-4-fluoro-N-(3-fluorophenyl)aniline
CID 82536211
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-[(4-tert-butylbenzoyl)amino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166664
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
CID 112577948
3-(4-acetylanilino)benzoic acid
CID 11184397
4-(3-chloroanilino)-3,5-difluorobenzoic acid
CID 63184063
methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878168

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)benzoic acid?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)benzoic acid (CID 82536192) is 3-(3-chloro-4-fluoroanilino)benzoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)benzoic acid?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)benzoic acid is O=C(O)c1cccc(Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)benzoic acid?
The InChIKey is FUENWJGQYJCINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2/c14-11-7-10(4-5-12(11)15)16-9-3-1-2-8(6-9)13(17)18/h1-7,16H,(H,17,18).
What are the key properties of 3-(3-chloro-4-fluoroanilino)benzoic acid?
3-(3-chloro-4-fluoroanilino)benzoic acid has a molecular weight of 265.67 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)benzoic acid is sourced from PubChem (CID 82536192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).