1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one

C10H8BrF3O3 — CID 134617061

IUPAC1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1c(O)cccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O3/c11-5-6(15)4-7-8(16)2-1-3-9(7)17-10(12,13)14/h1-3,16H,4-5H2
InChIKeyRDZCTSJKWGSNLR-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.80
Rot. Bonds4

About 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134617061) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134617061
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1c(O)cccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3O3/c11-5-6(15)4-7-8(16)2-1-3-9(7)17-10(12,13)14/h1-3,16H,4-5H2
InChIKeyRDZCTSJKWGSNLR-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.80
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

1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 166640657
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
CID 171028640
2-[2-(3-bromo-2-oxopropyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657293
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
1-bromo-3-[4-(chloromethyl)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
CID 175330261
[2-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one (CID 134617061) is 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one is O=C(CBr)Cc1c(O)cccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is RDZCTSJKWGSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c11-5-6(15)4-7-8(16)2-1-3-9(7)17-10(12,13)14/h1-3,16H,4-5H2.
What are the key properties of 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 313.07 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134617061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).