1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one

C12H12F4O2 — CID 146009340

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H12F4O2/c1-7(2)5-10(17)8-3-4-11(9(13)6-8)18-12(14,15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyAWIPHTXSKZIYLI-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.95
Rot. Bonds4

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one (PubChem CID 146009340) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
PubChem CID146009340
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H12F4O2/c1-7(2)5-10(17)8-3-4-11(9(13)6-8)18-12(14,15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyAWIPHTXSKZIYLI-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
CID 135133798
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-phenylmethoxyethanone
CID 146009381
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670713
1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
CID 166640870
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
CID 82489135
(3-chloropyrazin-2-yl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methanone
CID 90039610
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one (CID 146009340) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one?
The InChIKey is AWIPHTXSKZIYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-7(2)5-10(17)8-3-4-11(9(13)6-8)18-12(14,15)16/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one has a molecular weight of 264.22 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 146009340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).