1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one

C13H17FO2 — CID 116923264

IUPAC1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)C(CO)C(C)C)ccc1F
InChIInChI=1S/C13H17FO2/c1-8(2)11(7-15)13(16)10-4-5-12(14)9(3)6-10/h4-6,8,11,15H,7H2,1-3H3
InChIKeyJJWJLBFORZRKFX-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one

1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one (PubChem CID 116923264) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
PubChem CID116923264
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESCc1cc(C(=O)C(CO)C(C)C)ccc1F
InChIInChI=1S/C13H17FO2/c1-8(2)11(7-15)13(16)10-4-5-12(14)9(3)6-10/h4-6,8,11,15H,7H2,1-3H3
InChIKeyJJWJLBFORZRKFX-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-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-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414571
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116923314
2-ethoxy-1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 116707896
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
4-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 63213629
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
ethyl 2-(4-fluoro-3-methylbenzoyl)pentanoate
CID 83049789

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one (CID 116923264) is 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one is Cc1cc(C(=O)C(CO)C(C)C)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The InChIKey is JJWJLBFORZRKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-8(2)11(7-15)13(16)10-4-5-12(14)9(3)6-10/h4-6,8,11,15H,7H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one has a molecular weight of 224.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one is sourced from PubChem (CID 116923264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).