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

C9H6BrF3O3 — CID 170998241

IUPAC2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)F)c(O)c1
InChIInChI=1S/C9H6BrF3O3/c10-4-7(15)5-1-2-8(6(14)3-5)16-9(11,12)13/h1-3,14H,4H2
InChIKeyWPXHZONUOXISEJ-UHFFFAOYSA-N
MW299.04 g/mol
LogP2.87
Rot. Bonds3

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

2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170998241) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID170998241
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)F)c(O)c1
InChIInChI=1S/C9H6BrF3O3/c10-4-7(15)5-1-2-8(6(14)3-5)16-9(11,12)13/h1-3,14H,4H2
InChIKeyWPXHZONUOXISEJ-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998251
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
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-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 98041674
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone (CID 170998241) is 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1ccc(OC(F)(F)F)c(O)c1.
What is the InChIKey of 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is WPXHZONUOXISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-4-7(15)5-1-2-8(6(14)3-5)16-9(11,12)13/h1-3,14H,4H2.
What are the key properties of 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 299.04 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170998241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).