1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone

C9H5BrF4O — CID 131371837

IUPAC1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(F)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H5BrF4O/c1-4(15)7-6(11)3-2-5(10)8(7)9(12,13)14/h2-3H,1H3
InChIKeyLVFXKCQMYRWYBJ-UHFFFAOYSA-N
MW285.03 g/mol
LogP3.81
Rot. Bonds1

About 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone

1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 131371837) has the molecular formula C9H5BrF4O and a molecular weight of 285.03 g/mol. Its IUPAC name is 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
PubChem CID131371837
Molecular FormulaC9H5BrF4O
Molecular Weight285.03 g/mol
Exact Mass283.95
IUPAC Name1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(F)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H5BrF4O/c1-4(15)7-6(11)3-2-5(10)8(7)9(12,13)14/h2-3H,1H3
InChIKeyLVFXKCQMYRWYBJ-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.03
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-acetyl-4-bromo-3-(trifluoromethyl)benzaldehyde
CID 171004195
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171007551
2-acetyl-4-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171015255
1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
CID 130895586
1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 84795792
3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol
CID 171008441
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251
1-bromo-4-fluoro-3-methoxy-2-(trifluoromethyl)benzene
CID 131371820
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106944264
3-bromo-6-fluorophthalic acid
CID 164890532

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone (CID 131371837) is 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone is CC(=O)c1c(F)ccc(Br)c1C(F)(F)F.
What is the InChIKey of 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LVFXKCQMYRWYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O/c1-4(15)7-6(11)3-2-5(10)8(7)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone?
1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 285.03 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 131371837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).