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

C9H6BrF3O — CID 58572634

IUPAC1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C9H6BrF3O/c1-5(14)6-3-2-4-7(8(6)10)9(11,12)13/h2-4H,1H3
InChIKeyMJNBSYMWPAHDJP-UHFFFAOYSA-N
MW267.04 g/mol
LogP3.67
Rot. Bonds1

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

1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58572634) has the molecular formula C9H6BrF3O and a molecular weight of 267.04 g/mol. Its IUPAC name is 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID58572634
Molecular FormulaC9H6BrF3O
Molecular Weight267.04 g/mol
Exact Mass265.96
IUPAC Name1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C9H6BrF3O/c1-5(14)6-3-2-4-7(8(6)10)9(11,12)13/h2-4H,1H3
InChIKeyMJNBSYMWPAHDJP-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
1-[2-bromo-3-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171000631
2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 103857081
1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171001210
1-[2-bromo-4-[2-(trifluoromethyl)phenyl]phenyl]ethanone
CID 70268237
[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647312
1-[7-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
CID 117123029
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone (CID 58572634) is 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MJNBSYMWPAHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O/c1-5(14)6-3-2-4-7(8(6)10)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone?
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 267.04 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58572634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).