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

C12H15ClFNO2 — CID 65060830

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1ccc(Cl)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17)15(3)7-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyBCWJFMSKHHZDRJ-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.77
Rot. Bonds4

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

2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65060830) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65060830
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1ccc(Cl)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17)15(3)7-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyBCWJFMSKHHZDRJ-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

2-{[(4-Chlorophenyl)methyl]amino}acetic acid hydrochloride
CID 24186629
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
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
(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-{[(4-Chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
CID 42935502
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935506
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880
1-((4-Chlorophenyl)methyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 50851050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 65060830) is 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is CN(Cc1ccc(Cl)c(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BCWJFMSKHHZDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,11(16)17)15(3)7-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.77, 4 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]-2-methylpropanoic acid is sourced from PubChem (CID 65060830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).