2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid

C11H13ClFNO2 — CID 64669963

IUPAC2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
SMILESCCC(NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-2-10(11(15)16)14-6-7-3-4-9(13)8(12)5-7/h3-5,10,14H,2,6H2,1H3,(H,15,16)
InChIKeyGWUIQQMEXCRVSZ-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.43
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid

2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid (PubChem CID 64669963) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
PubChem CID64669963
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
SMILESCCC(NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-2-10(11(15)16)14-6-7-3-4-9(13)8(12)5-7/h3-5,10,14H,2,6H2,1H3,(H,15,16)
InChIKeyGWUIQQMEXCRVSZ-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic 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

2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 79008350
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
CID 145435767

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid (CID 64669963) is 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid is CCC(NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid?
The InChIKey is GWUIQQMEXCRVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-10(11(15)16)14-6-7-3-4-9(13)8(12)5-7/h3-5,10,14H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid?
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 64669963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).