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

C13H14BrF3O — CID 146011270

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3O/c1-4-12(2,3)11(18)9-6-5-8(14)7-10(9)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyPQDATHNZCGRKHN-UHFFFAOYSA-N
MW323.15 g/mol
LogP5.09
Rot. Bonds3

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one (PubChem CID 146011270) has the molecular formula C13H14BrF3O and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
PubChem CID146011270
Molecular FormulaC13H14BrF3O
Molecular Weight323.15 g/mol
Exact Mass322.02
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3O/c1-4-12(2,3)11(18)9-6-5-8(14)7-10(9)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyPQDATHNZCGRKHN-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.15
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146011254
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333139
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
4-bromo-2-(trifluoromethyl)benzoyl isocyanate
CID 107333807
4-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 105343037
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
CID 107333094
[4-bromo-2-(trifluoromethyl)phenyl]-(5-ethylfuran-2-yl)methanone
CID 107332667
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one (CID 146011270) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
The InChIKey is PQDATHNZCGRKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O/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-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one?
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one has a molecular weight of 323.15 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 146011270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).