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

C13H14F4O — CID 146008829

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H14F4O/c1-4-12(2,3)11(18)9-6-5-8(14)7-10(9)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeySKYZEJNUJSHIQP-UHFFFAOYSA-N
MW262.25 g/mol
LogP4.46
Rot. Bonds3

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

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one (PubChem CID 146008829) has the molecular formula C13H14F4O and a molecular weight of 262.25 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
PubChem CID146008829
Molecular FormulaC13H14F4O
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H14F4O/c1-4-12(2,3)11(18)9-6-5-8(14)7-10(9)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeySKYZEJNUJSHIQP-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one
CID 151049471
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
1-(2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724047

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one (CID 146008829) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The InChIKey is SKYZEJNUJSHIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O/c1-4-12(2,3)11(18)9-6-5-8(14)7-10(9)13(15,16)17/h5-7H,4H2,1-3H3.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one has a molecular weight of 262.25 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 146008829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).