3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid

C12H13ClFNO3 — CID 81267764

IUPAC3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFNO3/c1-2-15(7-6-10(16)17)12(18)8-4-3-5-9(13)11(8)14/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyJVIXQJQLOAZKGI-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.42
Rot. Bonds5

About 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid

3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid (PubChem CID 81267764) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
PubChem CID81267764
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFNO3/c1-2-15(7-6-10(16)17)12(18)8-4-3-5-9(13)11(8)14/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyJVIXQJQLOAZKGI-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic 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-chloro-N,N-diethyl-2-fluorobenzamide
CID 80949009
2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
CID 81267588
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 80999485
N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
CID 81262386
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607
3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307
2,3-dichloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395049
2-[(2,3-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901309
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674771
3-chloro-2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115902215

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid (CID 81267764) is 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid?
The InChIKey is JVIXQJQLOAZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-2-15(7-6-10(16)17)12(18)8-4-3-5-9(13)11(8)14/h3-5H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid?
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 81267764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).