5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid

C13H8ClF3N2O2 — CID 107195694

IUPAC5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid
SMILESNc1cc(Cl)c(Nc2cc(F)cc(F)c2F)c(C(=O)O)c1
InChIInChI=1S/C13H8ClF3N2O2/c14-8-4-6(18)3-7(13(20)21)12(8)19-10-2-5(15)1-9(16)11(10)17/h1-4,19H,18H2,(H,20,21)
InChIKeyMSCZKXPBMRCSGP-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.78
Rot. Bonds3

About 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid

5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid (PubChem CID 107195694) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid
PubChem CID107195694
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid
SMILESNc1cc(Cl)c(Nc2cc(F)cc(F)c2F)c(C(=O)O)c1
InChIInChI=1S/C13H8ClF3N2O2/c14-8-4-6(18)3-7(13(20)21)12(8)19-10-2-5(15)1-9(16)11(10)17/h1-4,19H,18H2,(H,20,21)
InChIKeyMSCZKXPBMRCSGP-UHFFFAOYSA-N
XLogP3.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)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

5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652
5-amino-3-chloro-2-(2,3-dimethylanilino)benzoic acid
CID 107193418
3-fluoro-2-(2,3,5-trifluoroanilino)benzoic acid
CID 63538858
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
CID 107194856
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
5-amino-3-chloro-2-(2-chloro-4-fluoroanilino)benzamide
CID 107192270
5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
2-(2,3,5-trifluoroanilino)benzoic acid
CID 62813738
5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
CID 107193292
5-amino-3-chloro-2-(2-methoxy-5-methylanilino)benzoic acid
CID 107192996

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid (CID 107195694) is 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid is Nc1cc(Cl)c(Nc2cc(F)cc(F)c2F)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid?
The InChIKey is MSCZKXPBMRCSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-8-4-6(18)3-7(13(20)21)12(8)19-10-2-5(15)1-9(16)11(10)17/h1-4,19H,18H2,(H,20,21).
What are the key properties of 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid?
5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid has a molecular weight of 316.67 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid is sourced from PubChem (CID 107195694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).