2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

C13H17ClFNO2 — CID 55124048

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(F)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(15)7-11(9)14/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyPBZHYMKMAALRPP-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.16
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 55124048) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID55124048
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(F)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(15)7-11(9)14/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyPBZHYMKMAALRPP-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Carboxylic acid deriv. A2
CID 23645755
Cambridge id 5425968
CID 782960
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
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-{[(2,4-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
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935506

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 55124048) is 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1ccc(F)cc1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is PBZHYMKMAALRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(15)7-11(9)14/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 273.74 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55124048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).