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

C12H15ClFNO2 — CID 65067788

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-3-11(12(16)17)15(2)7-8-4-5-9(13)10(14)6-8/h4-6,11H,3,7H2,1-2H3,(H,16,17)
InChIKeySROHHQKMSRISLE-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.77
Rot. Bonds5

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

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 65067788) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID65067788
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-3-11(12(16)17)15(2)7-8-4-5-9(13)10(14)6-8/h4-6,11H,3,7H2,1-2H3,(H,16,17)
InChIKeySROHHQKMSRISLE-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-chloro-3-fluorophenyl)methyl-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-(4-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 242172
N-(2,6-dichlorobenzyl)valine
CID 3237092
2-{[(4-Chlorophenyl)methyl]amino}acetic acid hydrochloride
CID 24186629
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
4-(6-Chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56706471
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
(3-Chloro-4-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72837870
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826
2-{[(2,4-Dichlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935480
2-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935488
2-{[(2-Chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
CID 42935492

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid (CID 65067788) is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is SROHHQKMSRISLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-11(12(16)17)15(2)7-8-4-5-9(13)10(14)6-8/h4-6,11H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid?
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 65067788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).