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

C11H8BrF5O2 — CID 134615708

IUPAC1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(OC(F)(F)F)cccc1C(F)F
InChIInChI=1S/C11H8BrF5O2/c1-5(18)9(12)8-6(10(13)14)3-2-4-7(8)19-11(15,16)17/h2-4,9-10H,1H3
InChIKeyGWDLQBLZYXDJTP-UHFFFAOYSA-N
MW347.08 g/mol
LogP4.55
Rot. Bonds4

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

1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134615708) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134615708
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(OC(F)(F)F)cccc1C(F)F
InChIInChI=1S/C11H8BrF5O2/c1-5(18)9(12)8-6(10(13)14)3-2-4-7(8)19-11(15,16)17/h2-4,9-10H,1H3
InChIKeyGWDLQBLZYXDJTP-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 54.55
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-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
1-bromo-1-[2-ethoxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615767
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619233
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one (CID 134615708) is 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Br)c1c(OC(F)(F)F)cccc1C(F)F.
What is the InChIKey of 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is GWDLQBLZYXDJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c1-5(18)9(12)8-6(10(13)14)3-2-4-7(8)19-11(15,16)17/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 347.08 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134615708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).