3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid

C15H13FN2O3 — CID 79515578

IUPAC3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
SMILESNC(=O)c1c(F)cccc1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H13FN2O3/c16-11-5-2-6-12(13(11)14(17)19)18-8-9-3-1-4-10(7-9)15(20)21/h1-7,18H,8H2,(H2,17,19)(H,20,21)
InChIKeyYFODXOUCUOJIBG-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.23
Rot. Bonds5

About 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid

3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid (PubChem CID 79515578) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
PubChem CID79515578
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
SMILESNC(=O)c1c(F)cccc1NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H13FN2O3/c16-11-5-2-6-12(13(11)14(17)19)18-8-9-3-1-4-10(7-9)15(20)21/h1-7,18H,8H2,(H2,17,19)(H,20,21)
InChIKeyYFODXOUCUOJIBG-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

2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
1-[2-(benzylamino)-6-fluorophenyl]ethanone
CID 52521850
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
4-(2-carbamoyl-3-fluoroanilino)benzoic acid
CID 79513280
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
3-[[(6-carbamoyl-2-pyridinyl)amino]methyl]benzoic acid
CID 64588943
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid (CID 79515578) is 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid is NC(=O)c1c(F)cccc1NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid?
The InChIKey is YFODXOUCUOJIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-11-5-2-6-12(13(11)14(17)19)18-8-9-3-1-4-10(7-9)15(20)21/h1-7,18H,8H2,(H2,17,19)(H,20,21).
What are the key properties of 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid?
3-[(2-carbamoyl-3-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 3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 79515578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).