1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one

C14H17F3O2 — CID 146008972

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-5-13(2,3)12(18)9-6-7-11(19-4)10(8-9)14(15,16)17/h6-8H,5H2,1-4H3
InChIKeyLOFMKJMPJURYMG-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.33
Rot. Bonds4

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one

1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one (PubChem CID 146008972) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
PubChem CID146008972
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-5-13(2,3)12(18)9-6-7-11(19-4)10(8-9)14(15,16)17/h6-8H,5H2,1-4H3
InChIKeyLOFMKJMPJURYMG-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
CID 135133798
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
N-(N'-chlorocarbamimidoyl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 67582144
4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid
CID 116918358
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one (CID 146008972) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1ccc(OC)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The InChIKey is LOFMKJMPJURYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-5-13(2,3)12(18)9-6-7-11(19-4)10(8-9)14(15,16)17/h6-8H,5H2,1-4H3.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one has a molecular weight of 274.28 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 146008972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).