2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one

C13H15F3O — CID 24724050

IUPAC2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-4-12(2,3)11(17)9-5-7-10(8-6-9)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeyXDVKLTVIYMKNBE-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.32
Rot. Bonds3

About 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one

2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 24724050) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID24724050
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-4-12(2,3)11(17)9-5-7-10(8-6-9)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeyXDVKLTVIYMKNBE-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19878430
2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008885
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one (CID 24724050) is 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one is CCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is XDVKLTVIYMKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-4-12(2,3)11(17)9-5-7-10(8-6-9)13(14,15)16/h5-8H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one?
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 244.26 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 24724050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).