4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid

C15H10F2N2O2 — CID 106699964

IUPAC4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
SMILESN#Cc1cc(NCc2ccc(C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C15H10F2N2O2/c16-13-4-2-11(6-10(13)7-18)19-8-9-1-3-12(15(20)21)14(17)5-9/h1-6,19H,8H2,(H,20,21)
InChIKeyLGMDRBARQCLEAG-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.15
Rot. Bonds4

About 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid

4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid (PubChem CID 106699964) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
PubChem CID106699964
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
SMILESN#Cc1cc(NCc2ccc(C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C15H10F2N2O2/c16-13-4-2-11(6-10(13)7-18)19-8-9-1-3-12(15(20)21)14(17)5-9/h1-6,19H,8H2,(H,20,21)
InChIKeyLGMDRBARQCLEAG-UHFFFAOYSA-N
XLogP3.15
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
CID 106699568
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide
CID 100673357
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788315

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid (CID 106699964) is 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid is N#Cc1cc(NCc2ccc(C(=O)O)c(F)c2)ccc1F.
What is the InChIKey of 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid?
The InChIKey is LGMDRBARQCLEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c16-13-4-2-11(6-10(13)7-18)19-8-9-1-3-12(15(20)21)14(17)5-9/h1-6,19H,8H2,(H,20,21).
What are the key properties of 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid?
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid has a molecular weight of 288.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).