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

C14H19ClFNO2 — CID 65061870

IUPAC2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)c1ccc(F)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19ClFNO2/c1-5-17(14(3,4)13(18)19)9(2)10-6-7-12(16)11(15)8-10/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyDVKZGMVSEXHDPA-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.73
Rot. Bonds5

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

2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid (PubChem CID 65061870) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
PubChem CID65061870
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)c1ccc(F)c(Cl)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H19ClFNO2/c1-5-17(14(3,4)13(18)19)9(2)10-6-7-12(16)11(15)8-10/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyDVKZGMVSEXHDPA-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.73
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-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid (CID 65061870) is 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)c1ccc(F)c(Cl)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is DVKZGMVSEXHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-5-17(14(3,4)13(18)19)9(2)10-6-7-12(16)11(15)8-10/h6-9H,5H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid?
2-[1-(3-chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 287.76 g/mol, XLogP of 3.73, 5 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-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65061870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).