2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide

C12H16ClFN2O — CID 62538439

IUPAC2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-7(2)11(15)12(17)16-6-8-3-4-10(14)9(13)5-8/h3-5,7,11H,6,15H2,1-2H3,(H,16,17)
InChIKeyNLXMJQAZNVJHSX-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.08
Rot. Bonds4

About 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide

2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 62538439) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID62538439
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-7(2)11(15)12(17)16-6-8-3-4-10(14)9(13)5-8/h3-5,7,11H,6,15H2,1-2H3,(H,16,17)
InChIKeyNLXMJQAZNVJHSX-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119320080
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methylpentanamide
CID 69170793
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide (CID 62538439) is 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide is CC(C)C(N)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is NLXMJQAZNVJHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-7(2)11(15)12(17)16-6-8-3-4-10(14)9(13)5-8/h3-5,7,11H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide?
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 258.72 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 62538439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).