4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid

C15H13ClFNO2 — CID 43321605

IUPAC4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c1-9(11-4-7-14(17)13(16)8-11)18-12-5-2-10(3-6-12)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyAKCZJZRLYQBYJF-UHFFFAOYSA-N
MW293.73 g/mol
LogP4.35
Rot. Bonds4

About 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid

4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid (PubChem CID 43321605) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
PubChem CID43321605
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c1-9(11-4-7-14(17)13(16)8-11)18-12-5-2-10(3-6-12)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyAKCZJZRLYQBYJF-UHFFFAOYSA-N
XLogP4.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[1-(3-chloro-4-fluorophenyl)ethylamino]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

4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylaniline
CID 43102207
methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate
CID 75467512
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643726
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-4-fluorobenzamide
CID 43700812
5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107700001
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid (CID 43321605) is 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is AKCZJZRLYQBYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9(11-4-7-14(17)13(16)8-11)18-12-5-2-10(3-6-12)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid?
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid has a molecular weight of 293.73 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43321605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).