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

C12H15ClFNO2 — CID 81145005

IUPAC2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-3-4-10(14)9(13)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyPCMAJQGNWWCSGK-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.68
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 81145005) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID81145005
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-3-4-10(14)9(13)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyPCMAJQGNWWCSGK-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 81145005) is 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is PCMAJQGNWWCSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-3-4-10(14)9(13)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid?
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81145005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).