2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one

C13H17F2NO — CID 107514834

IUPAC2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)c1ccc(C)c(F)c1F
InChIInChI=1S/C13H17F2NO/c1-4-7(2)12(16)13(17)9-6-5-8(3)10(14)11(9)15/h5-7,12H,4,16H2,1-3H3
InChIKeyGVIZRJFOJZGMOO-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.83
Rot. Bonds4

About 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one

2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one (PubChem CID 107514834) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one
PubChem CID107514834
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)c1ccc(C)c(F)c1F
InChIInChI=1S/C13H17F2NO/c1-4-7(2)12(16)13(17)9-6-5-8(3)10(14)11(9)15/h5-7,12H,4,16H2,1-3H3
InChIKeyGVIZRJFOJZGMOO-UHFFFAOYSA-N
XLogP2.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514823
2-amino-1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107514837
2-amino-1-(4-methoxy-2-methylphenyl)-3-methylpentan-1-one
CID 116552805
1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone
CID 107512699
2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
CID 107561227
2-amino-3-methyl-1-phenylpentan-1-one;hydrochloride
CID 23438778
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide
CID 61155382
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2,3-difluoro-N-methoxy-4-methylbenzamide
CID 168957228
3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 107515023

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one (CID 107514834) is 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one is CCC(C)C(N)C(=O)c1ccc(C)c(F)c1F.
What is the InChIKey of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one?
The InChIKey is GVIZRJFOJZGMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-4-7(2)12(16)13(17)9-6-5-8(3)10(14)11(9)15/h5-7,12H,4,16H2,1-3H3.
What are the key properties of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one?
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one has a molecular weight of 241.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one is sourced from PubChem (CID 107514834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).