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

C14H9F3N2O3 — CID 108892424

IUPAC3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H9F3N2O3/c15-9-4-5-10(12(17)11(9)16)19-14(22)18-8-3-1-2-7(6-8)13(20)21/h1-6H,(H,20,21)(H2,18,19,22)
InChIKeyRTDVYMWPKXGWGD-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.45
Rot. Bonds3

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

3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid (PubChem CID 108892424) has the molecular formula C14H9F3N2O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
PubChem CID108892424
Molecular FormulaC14H9F3N2O3
Molecular Weight310.23 g/mol
Exact Mass310.06
IUPAC Name3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H9F3N2O3/c15-9-4-5-10(12(17)11(9)16)19-14(22)18-8-3-1-2-7(6-8)13(20)21/h1-6H,(H,20,21)(H2,18,19,22)
InChIKeyRTDVYMWPKXGWGD-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride
CID 67278416
1-(4-phenylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108867200
1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871967
5-[(2,3-difluorophenyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63157578
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
N-(3-chlorophenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108516579
3-[(2,6-difluoro-3-methylbenzoyl)amino]benzoic acid
CID 82798153
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid (CID 108892424) is 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid?
The InChIKey is RTDVYMWPKXGWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3/c15-9-4-5-10(12(17)11(9)16)19-14(22)18-8-3-1-2-7(6-8)13(20)21/h1-6H,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid?
3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid has a molecular weight of 310.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 108892424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).