1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one

C12H13F3O2 — CID 159661681

IUPAC1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(F)(F)F)c(C)c1OC
InChIInChI=1S/C12H13F3O2/c1-4-10(16)8-5-6-9(12(13,14)15)7(2)11(8)17-3/h5-6H,4H2,1-3H3
InChIKeyMSWTVOASFWFWJP-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.62
Rot. Bonds3

About 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one

1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159661681) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID159661681
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(F)(F)F)c(C)c1OC
InChIInChI=1S/C12H13F3O2/c1-4-10(16)8-5-6-9(12(13,14)15)7(2)11(8)17-3/h5-6H,4H2,1-3H3
InChIKeyMSWTVOASFWFWJP-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
1-(4-hydroxy-3-methoxy-2-methylphenyl)propan-1-one
CID 91750719
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 69108587
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922
propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
CID 80713538
3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134625977
2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117414453

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one (CID 159661681) is 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1ccc(C(F)(F)F)c(C)c1OC.
What is the InChIKey of 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is MSWTVOASFWFWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-4-10(16)8-5-6-9(12(13,14)15)7(2)11(8)17-3/h5-6H,4H2,1-3H3.
What are the key properties of 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one?
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 246.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159661681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).