1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one

C12H16FNO — CID 116555760

IUPAC1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H16FNO/c1-9-8-10(13)5-6-11(9)12(15)4-3-7-14-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyZHCGTZFMFUIWER-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.32
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one

1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one (PubChem CID 116555760) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one
PubChem CID116555760
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1ccc(F)cc1C
InChIInChI=1S/C12H16FNO/c1-9-8-10(13)5-6-11(9)12(15)4-3-7-14-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyZHCGTZFMFUIWER-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-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

1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
1-(5-fluoro-2-methylphenyl)-5-(methylamino)pentan-2-one
CID 105376531
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
4-amino-1-(4-fluoro-2-methylphenyl)-4-methylpentan-1-one
CID 116571504
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
1-(2,5-difluorophenyl)-3-(methylamino)propan-1-one
CID 82112284
1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
1-(5-fluoro-2-methylphenyl)-5-methylhexan-1-one
CID 83157845
4-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119433396
1-(3-fluoro-5-methylphenyl)-4-(methylamino)butan-1-one
CID 116555569

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one (CID 116555760) is 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one is CNCCCC(=O)c1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one?
The InChIKey is ZHCGTZFMFUIWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-9-8-10(13)5-6-11(9)12(15)4-3-7-14-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one?
1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one has a molecular weight of 209.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 116555760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).