2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone

C9H6BrF3O3 — CID 170998245

IUPAC2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-4-7(15)6-3-5(14)1-2-8(6)16-9(11,12)13/h1-3,14H,4H2
InChIKeyQUDOMAAEKHGPGT-UHFFFAOYSA-N
MW299.04 g/mol
LogP2.87
Rot. Bonds3

About 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170998245) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID170998245
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-4-7(15)6-3-5(14)1-2-8(6)16-9(11,12)13/h1-3,14H,4H2
InChIKeyQUDOMAAEKHGPGT-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-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
4-hydroxy-2-(trifluoromethoxy)benzoyl chloride
CID 134639001
1-[4-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 167069993
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone (CID 170998245) is 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1cc(O)ccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is QUDOMAAEKHGPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-4-7(15)6-3-5(14)1-2-8(6)16-9(11,12)13/h1-3,14H,4H2.
What are the key properties of 2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[5-hydroxy-2-(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-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170998245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).