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

C10H8BrF3O3 — CID 134619101

IUPAC2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C10H8BrF3O3/c1-5(11)9(16)7-4-6(2-3-8(7)15)17-10(12,13)14/h2-5,15H,1H3
InChIKeyLXVJKHZXGGDQCF-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.26
Rot. Bonds3

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

2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134619101) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134619101
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C10H8BrF3O3/c1-5(11)9(16)7-4-6(2-3-8(7)15)17-10(12,13)14/h2-5,15H,1H3
InChIKeyLXVJKHZXGGDQCF-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.26
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-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one (CID 134619101) is 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is LXVJKHZXGGDQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c1-5(11)9(16)7-4-6(2-3-8(7)15)17-10(12,13)14/h2-5,15H,1H3.
What are the key properties of 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 313.07 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).