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

C12H15F2NO — CID 107514823

IUPAC2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
SMILESCc1ccc(C(=O)C(N)C(C)C)c(F)c1F
InChIInChI=1S/C12H15F2NO/c1-6(2)11(15)12(16)8-5-4-7(3)9(13)10(8)14/h4-6,11H,15H2,1-3H3
InChIKeyIIIZGJOLDPAHAH-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.44
Rot. Bonds3

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

2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one (PubChem CID 107514823) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
PubChem CID107514823
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
SMILESCc1ccc(C(=O)C(N)C(C)C)c(F)c1F
InChIInChI=1S/C12H15F2NO/c1-6(2)11(15)12(16)8-5-4-7(3)9(13)10(8)14/h4-6,11H,15H2,1-3H3
InChIKeyIIIZGJOLDPAHAH-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one
CID 107514834
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
2-amino-1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107514837
1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone
CID 107512699
(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one
CID 175812414
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171
2-amino-1-(4-fluorophenyl)-3-methylbutan-1-one;hydrochloride
CID 174290426
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
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
CID 107514831

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one (CID 107514823) is 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one is Cc1ccc(C(=O)C(N)C(C)C)c(F)c1F.
What is the InChIKey of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
The InChIKey is IIIZGJOLDPAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-6(2)11(15)12(16)8-5-4-7(3)9(13)10(8)14/h4-6,11H,15H2,1-3H3.
What are the key properties of 2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one?
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one has a molecular weight of 227.25 g/mol, XLogP of 2.44, 3 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-methylbutan-1-one is sourced from PubChem (CID 107514823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).