2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid

C15H12ClFN2O3 — CID 11244189

IUPAC2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid
SMILESO=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12ClFN2O3/c16-11-7-9(5-6-12(11)17)18-8-14(20)19-13-4-2-1-3-10(13)15(21)22/h1-7,18H,8H2,(H,19,20)(H,21,22)
InChIKeyCDSJNKUAOVDAPF-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.23
Rot. Bonds5

About 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid

2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid (PubChem CID 11244189) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid
PubChem CID11244189
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid
SMILESO=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H12ClFN2O3/c16-11-7-9(5-6-12(11)17)18-8-14(20)19-13-4-2-1-3-10(13)15(21)22/h1-7,18H,8H2,(H,19,20)(H,21,22)
InChIKeyCDSJNKUAOVDAPF-UHFFFAOYSA-N
XLogP3.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid (CID 11244189) is 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid is O=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid?
The InChIKey is CDSJNKUAOVDAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c16-11-7-9(5-6-12(11)17)18-8-14(20)19-13-4-2-1-3-10(13)15(21)22/h1-7,18H,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid?
2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid has a molecular weight of 322.72 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoic acid is sourced from PubChem (CID 11244189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).