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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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).