4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid

C15H13FN2O3 — CID 65348107

IUPAC4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
SMILESNC(=O)c1ccc(F)c(NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H13FN2O3/c16-12-6-5-11(14(17)19)7-13(12)18-8-9-1-3-10(4-2-9)15(20)21/h1-7,18H,8H2,(H2,17,19)(H,20,21)
InChIKeyJJMHFDQNLATNSR-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.23
Rot. Bonds5

About 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid

4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid (PubChem CID 65348107) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
PubChem CID65348107
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
SMILESNC(=O)c1ccc(F)c(NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H13FN2O3/c16-12-6-5-11(14(17)19)7-13(12)18-8-9-1-3-10(4-2-9)15(20)21/h1-7,18H,8H2,(H2,17,19)(H,20,21)
InChIKeyJJMHFDQNLATNSR-UHFFFAOYSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-[(4-cyanophenyl)methylamino]-4-fluorobenzamide
CID 43701025
4-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815712
4-fluoro-3-(pyrimidin-5-ylmethylamino)benzamide
CID 62760275
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560
4-fluoro-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzamide
CID 43701304
3-[(3-chloro-5-fluorophenyl)methylamino]-4-fluorobenzamide
CID 114452430
4-fluoro-3-[(3-hydroxy-2,2-dimethylpropyl)amino]benzamide
CID 81412227
4-fluoro-3-[(3-fluoro-2-hydroxyphenyl)methylamino]benzamide
CID 115951237
4-fluoro-3-[(2,3,6-trichlorophenyl)methylamino]benzamide
CID 43783759
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973

Frequently Asked Questions

What is the IUPAC name of 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid?
The IUPAC name of 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid (CID 65348107) is 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid is NC(=O)c1ccc(F)c(NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid?
The InChIKey is JJMHFDQNLATNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-12-6-5-11(14(17)19)7-13(12)18-8-9-1-3-10(4-2-9)15(20)21/h1-7,18H,8H2,(H2,17,19)(H,20,21).
What are the key properties of 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid?
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid has a molecular weight of 288.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 65348107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).