2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid

C13H17ClFNO2 — CID 65060591

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

About 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid

2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65060591) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65060591
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(c1ccc(F)c(Cl)c1)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-8(16(4)13(2,3)12(17)18)9-5-6-11(15)10(14)7-9/h5-8H,1-4H3,(H,17,18)
InChIKeyLRAVZCCAMNMYNP-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

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Related Compounds

(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
N-(2-chlorobenzyl)-2-methylalanine
CID 3235955
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
(3-Chloro-4-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72837870
(3-Chloro-benzylamino)-acetic acid
CID 427172
2-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935488
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935506
2-(((3-Chlorophenyl)methyl)amino)-3-methylbutanoic acid hydrochloride
CID 45791997
2-(((2-Chlorophenyl)methyl)(ethyl)amino)acetic acid hydrochloride
CID 102555145
2-{[(3-Chloro-2-methylphenyl)methyl](prop-2-yn-1-yl)amino}acetic acid
CID 136573254
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]propanoic acid
CID 103047279

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 65060591) is 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid is CC(c1ccc(F)c(Cl)c1)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LRAVZCCAMNMYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-8(16(4)13(2,3)12(17)18)9-5-6-11(15)10(14)7-9/h5-8H,1-4H3,(H,17,18).
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid?
2-[1-(3-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-(3-chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65060591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).