1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone

C11H11F3O — CID 170996569

IUPAC1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C(F)(F)F)c1C
InChIInChI=1S/C11H11F3O/c1-6-4-5-9(8(3)15)7(2)10(6)11(12,13)14/h4-5H,1-3H3
InChIKeyIUPYUARHNWLZMC-UHFFFAOYSA-N
MW216.20 g/mol
LogP3.52
Rot. Bonds1

About 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone

1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 170996569) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
PubChem CID170996569
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C(F)(F)F)c1C
InChIInChI=1S/C11H11F3O/c1-6-4-5-9(8(3)15)7(2)10(6)11(12,13)14/h4-5H,1-3H3
InChIKeyIUPYUARHNWLZMC-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171027981
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171016673
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
1-[6-methoxy-3-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 170996815
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
bis[3-methyl-2-(trifluoromethyl)phenyl]methanone
CID 139698418
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171007551
1-(3-fluoro-2-hydroxy-4-methylphenyl)ethanone
CID 117276578
1-(2-chloro-3,4-dimethylphenyl)ethanone
CID 90395223
1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane
CID 175205419

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone (CID 170996569) is 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(C)c(C(F)(F)F)c1C.
What is the InChIKey of 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IUPYUARHNWLZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O/c1-6-4-5-9(8(3)15)7(2)10(6)11(12,13)14/h4-5H,1-3H3.
What are the key properties of 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone?
1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 216.20 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 170996569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).