3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid

C14H8F3NO3 — CID 62811130

IUPAC3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C14H8F3NO3/c15-9-5-11(17)12(6-10(9)16)18-13(19)7-2-1-3-8(4-7)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyXXSKOVSERUZNOF-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.05
Rot. Bonds3

About 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid

3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid (PubChem CID 62811130) has the molecular formula C14H8F3NO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid
PubChem CID62811130
Molecular FormulaC14H8F3NO3
Molecular Weight295.22 g/mol
Exact Mass295.05
IUPAC Name3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C14H8F3NO3/c15-9-5-11(17)12(6-10(9)16)18-13(19)7-2-1-3-8(4-7)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyXXSKOVSERUZNOF-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-difluorophenyl)carbamoyl]benzoic acid
CID 61076302
3-bromo-N-(2,4,5-trifluorophenyl)benzamide
CID 62816801
3-[(2-fluoro-5-methylphenyl)carbamoyl]benzoic acid
CID 43452946
3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 60748935
3-[(4-fluoro-2-methylphenyl)carbamoyl]benzoic acid
CID 43452888
3-amino-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 62814302
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329
4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
CID 107615306
N-(5-amino-2,4-difluorophenyl)-3-hydroxybenzamide
CID 43549881
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid (CID 62811130) is 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)Nc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid?
The InChIKey is XXSKOVSERUZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3/c15-9-5-11(17)12(6-10(9)16)18-13(19)7-2-1-3-8(4-7)14(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid?
3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid has a molecular weight of 295.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,5-trifluorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 62811130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).