2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone

C9H5BrF4O2 — CID 98041667

IUPAC2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C9H5BrF4O2/c10-4-7(15)5-1-2-6(11)8(3-5)16-9(12,13)14/h1-3H,4H2
InChIKeyXZOFIQKBXXPGNJ-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.30
Rot. Bonds3

About 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 98041667) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
PubChem CID98041667
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C9H5BrF4O2/c10-4-7(15)5-1-2-6(11)8(3-5)16-9(12,13)14/h1-3H,4H2
InChIKeyXZOFIQKBXXPGNJ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
CID 171028640
4-fluoro-N'-hydroxy-3-(trifluoromethoxy)benzenecarboximidamide
CID 123403240
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
CID 166640870

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone (CID 98041667) is 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is XZOFIQKBXXPGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c10-4-7(15)5-1-2-6(11)8(3-5)16-9(12,13)14/h1-3H,4H2.
What are the key properties of 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 301.03 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 98041667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).