1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one

C17H23F3O2 — CID 146008988

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
SMILESCOc1ccc(C(=O)CC(C)CC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-11(10-16(2,3)4)8-14(21)12-6-7-15(22-5)13(9-12)17(18,19)20/h6-7,9,11H,8,10H2,1-5H3
InChIKeyMSGNGGBPPZQFRJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.36
Rot. Bonds5

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one

1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one (PubChem CID 146008988) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
PubChem CID146008988
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
SMILESCOc1ccc(C(=O)CC(C)CC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-11(10-16(2,3)4)8-14(21)12-6-7-15(22-5)13(9-12)17(18,19)20/h6-7,9,11H,8,10H2,1-5H3
InChIKeyMSGNGGBPPZQFRJ-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one (CID 146008988) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one is COc1ccc(C(=O)CC(C)CC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one?
The InChIKey is MSGNGGBPPZQFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-11(10-16(2,3)4)8-14(21)12-6-7-15(22-5)13(9-12)17(18,19)20/h6-7,9,11H,8,10H2,1-5H3.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one?
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one has a molecular weight of 316.36 g/mol, XLogP of 5.36, 5 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]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 146008988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).