2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one

C13H17FO2 — CID 107128454

IUPAC2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one
SMILESCCC(O)(CC)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-13(16,5-2)12(15)10-7-6-9(3)11(14)8-10/h6-8,16H,4-5H2,1-3H3
InChIKeyCXODLOPGSCUEBP-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.87
Rot. Bonds4

About 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one

2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one (PubChem CID 107128454) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one
PubChem CID107128454
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one
SMILESCCC(O)(CC)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-4-13(16,5-2)12(15)10-7-6-9(3)11(14)8-10/h6-8,16H,4-5H2,1-3H3
InChIKeyCXODLOPGSCUEBP-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-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-(3,4-dimethylphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446937
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
2-(diethylamino)-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-one
CID 107128345
2-ethoxy-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-one
CID 107128425
2-ethyl-1-(3-fluoro-4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one
CID 107128353
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
2-amino-1-(3,4-difluorophenyl)-2-methylbutan-1-one
CID 116590230
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
3-ethyl-1-(3-fluoro-4-methylphenyl)pent-2-en-1-one
CID 107128469
1-(3-fluoro-4-methylphenyl)-2-propylpentan-1-one
CID 107129986
3-fluoro-4-methyl-N-oxobenzamide
CID 126760596
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one?
The IUPAC name of 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one (CID 107128454) is 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one.
What is the SMILES notation for 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one?
The canonical SMILES for 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one is CCC(O)(CC)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one?
The InChIKey is CXODLOPGSCUEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-13(16,5-2)12(15)10-7-6-9(3)11(14)8-10/h6-8,16H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one?
2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one has a molecular weight of 224.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-fluoro-4-methylphenyl)-2-hydroxybutan-1-one is sourced from PubChem (CID 107128454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).