5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid

C15H11FN2O2 — CID 63674787

IUPAC5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(F)cc2C#N)cc1C(=O)O
InChIInChI=1S/C15H11FN2O2/c1-9-2-4-12(7-13(9)15(19)20)18-14-5-3-11(16)6-10(14)8-17/h2-7,18H,1H3,(H,19,20)
InChIKeyMFEAGONESCXUJY-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.45
Rot. Bonds3

About 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid

5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid (PubChem CID 63674787) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid
PubChem CID63674787
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(F)cc2C#N)cc1C(=O)O
InChIInChI=1S/C15H11FN2O2/c1-9-2-4-12(7-13(9)15(19)20)18-14-5-3-11(16)6-10(14)8-17/h2-7,18H,1H3,(H,19,20)
InChIKeyMFEAGONESCXUJY-UHFFFAOYSA-N
XLogP3.45
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
2-(3,4-difluoroanilino)-5-fluorobenzonitrile
CID 63668514
3-amino-2-(2-cyano-4-fluoroanilino)pyridine-4-carboxylic acid
CID 82685237
5-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 63652796
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
5-fluoro-2-[[2-(methylamino)-4-pyridinyl]amino]benzonitrile
CID 113368000
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
2-chloro-4-(5-fluoro-2-methylanilino)benzonitrile
CID 55194420

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid?
The IUPAC name of 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid (CID 63674787) is 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid?
The canonical SMILES for 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid is Cc1ccc(Nc2ccc(F)cc2C#N)cc1C(=O)O.
What is the InChIKey of 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid?
The InChIKey is MFEAGONESCXUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c1-9-2-4-12(7-13(9)15(19)20)18-14-5-3-11(16)6-10(14)8-17/h2-7,18H,1H3,(H,19,20).
What are the key properties of 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid?
5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid has a molecular weight of 270.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid is sourced from PubChem (CID 63674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).