1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one

C12H10BrF3O — CID 79189818

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H10BrF3O/c1-7(2)5-11(17)9-4-3-8(13)6-10(9)12(14,15)16/h3-6H,1-2H3
InChIKeyRFZQAQYLKUHWDH-UHFFFAOYSA-N
MW307.11 g/mol
LogP4.62
Rot. Bonds2

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one (PubChem CID 79189818) has the molecular formula C12H10BrF3O and a molecular weight of 307.11 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
PubChem CID79189818
Molecular FormulaC12H10BrF3O
Molecular Weight307.11 g/mol
Exact Mass305.99
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H10BrF3O/c1-7(2)5-11(17)9-4-3-8(13)6-10(9)12(14,15)16/h3-6H,1-2H3
InChIKeyRFZQAQYLKUHWDH-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
CID 82703917
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
4-bromo-N-(2-ethylsulfinylethyl)-2-(trifluoromethyl)benzamide
CID 103925011
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146011254
4-bromo-2-(trifluoromethyl)benzoyl isocyanate
CID 107333807
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dichlorophenyl)methanone
CID 63409381
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
[4-bromo-2-(trifluoromethyl)phenyl]-(2,5-dimethylfuran-3-yl)methanone
CID 107332666

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one (CID 79189818) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
The InChIKey is RFZQAQYLKUHWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O/c1-7(2)5-11(17)9-4-3-8(13)6-10(9)12(14,15)16/h3-6H,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one has a molecular weight of 307.11 g/mol, XLogP of 4.62, 2 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]-3-methylbut-2-en-1-one is sourced from PubChem (CID 79189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).