3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one

C11H10BrF3O2 — CID 161045811

IUPAC3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one
SMILESCC(=O)C(O)(c1ccc(C)c(Br)c1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c1-6-3-4-8(5-9(6)12)10(17,7(2)16)11(13,14)15/h3-5,17H,1-2H3
InChIKeyUBMHXLIHDQBTJJ-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.10
Rot. Bonds2

About 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one

3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one (PubChem CID 161045811) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one
PubChem CID161045811
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one
SMILESCC(=O)C(O)(c1ccc(C)c(Br)c1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c1-6-3-4-8(5-9(6)12)10(17,7(2)16)11(13,14)15/h3-5,17H,1-2H3
InChIKeyUBMHXLIHDQBTJJ-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide
CID 138561704
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
CID 54772269
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
(3-bromo-4-methylphenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107291350
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
2-(4-bromo-3-methylphenyl)-2,2-difluoroacetamide
CID 130135911
N-(3-bromo-4-methylphenyl)acetohydrazide
CID 82293551
N-(3-bromo-4-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115578171
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one (CID 161045811) is 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one is CC(=O)C(O)(c1ccc(C)c(Br)c1)C(F)(F)F.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one?
The InChIKey is UBMHXLIHDQBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-6-3-4-8(5-9(6)12)10(17,7(2)16)11(13,14)15/h3-5,17H,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one?
3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one has a molecular weight of 311.10 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one is sourced from PubChem (CID 161045811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).