2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid

C13H17ClFNO2 — CID 65060939

IUPAC2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(c1ccc(F)cc1Cl)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-8(16(4)13(2,3)12(17)18)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,17,18)
InChIKeyIKFADZYUXNRNKI-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.34
Rot. Bonds4

About 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid

2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65060939) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65060939
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(c1ccc(F)cc1Cl)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-8(16(4)13(2,3)12(17)18)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,17,18)
InChIKeyIKFADZYUXNRNKI-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic 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

Carboxylic acid deriv. A2
CID 23645755
Carboxylic acid deriv. A5
CID 23645758
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
2-(2-Chlorophenyl)-2-(dimethylamino)acetic acid
CID 24258980
Carboxylic acid deriv. A1
CID 23645754
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
N-(2-chlorobenzyl)-2-methylalanine
CID 3235955
4-(6-Chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56706471
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
2-[2-[(2-Chlorophenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 75371969
2-{[(2,4-Dichlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935480
2-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935488

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 65060939) is 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid is CC(c1ccc(F)cc1Cl)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is IKFADZYUXNRNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-8(16(4)13(2,3)12(17)18)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,17,18).
What are the key properties of 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 273.74 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65060939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).