1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone

C12H13F3O2 — CID 171033840

IUPAC1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
SMILESCCc1c(C(F)(F)F)ccc(C(C)=O)c1OC
InChIInChI=1S/C12H13F3O2/c1-4-8-10(12(13,14)15)6-5-9(7(2)16)11(8)17-3/h5-6H,4H2,1-3H3
InChIKeyMAXOVCMAQZUJPV-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.48
Rot. Bonds3

About 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone

1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171033840) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171033840
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
SMILESCCc1c(C(F)(F)F)ccc(C(C)=O)c1OC
InChIInChI=1S/C12H13F3O2/c1-4-8-10(12(13,14)15)6-5-9(7(2)16)11(8)17-3/h5-6H,4H2,1-3H3
InChIKeyMAXOVCMAQZUJPV-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
1-[3-ethyl-4-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171033843
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171001210
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 159661681
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
(4-acetyl-3-ethyl-2-methoxyphenyl) ethaneperoxoate
CID 151587520
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488
acetyl 2-ethyl-3-(trifluoromethyl)benzoate
CID 151362688

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone (CID 171033840) is 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone is CCc1c(C(F)(F)F)ccc(C(C)=O)c1OC.
What is the InChIKey of 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MAXOVCMAQZUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-4-8-10(12(13,14)15)6-5-9(7(2)16)11(8)17-3/h5-6H,4H2,1-3H3.
What are the key properties of 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone?
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 246.23 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171033840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).