3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid

C15H10F3NO3 — CID 84761710

IUPAC3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C15H10F3NO3/c16-11-5-4-10(12(17)13(11)18)14(20)19-7-8-2-1-3-9(6-8)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22)
InChIKeyTWFGIQCHXNHOBX-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.73
Rot. Bonds4

About 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid

3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid (PubChem CID 84761710) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
PubChem CID84761710
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C15H10F3NO3/c16-11-5-4-10(12(17)13(11)18)14(20)19-7-8-2-1-3-9(6-8)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22)
InChIKeyTWFGIQCHXNHOBX-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 79755129
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 110779927
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
CID 108924063
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
N-[[4-(chloromethyl)phenyl]methyl]-2,3,4-trifluorobenzamide
CID 107233561
3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 178053092
N-[[3-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926408

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid (CID 84761710) is 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid?
The InChIKey is TWFGIQCHXNHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3/c16-11-5-4-10(12(17)13(11)18)14(20)19-7-8-2-1-3-9(6-8)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid?
3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid has a molecular weight of 309.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 84761710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).