1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one

C11H8BrF5O3 — CID 134615669

IUPAC1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H8BrF5O3/c1-5(18)9(12)7-3-2-6(20-11(15,16)17)4-8(7)19-10(13)14/h2-4,9-10H,1H3
InChIKeyWKHSUDNHFMVELW-UHFFFAOYSA-N
MW363.08 g/mol
LogP4.21
Rot. Bonds5

About 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134615669) has the molecular formula C11H8BrF5O3 and a molecular weight of 363.08 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134615669
Molecular FormulaC11H8BrF5O3
Molecular Weight363.08 g/mol
Exact Mass361.96
IUPAC Name1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H8BrF5O3/c1-5(18)9(12)7-3-2-6(20-11(15,16)17)4-8(7)19-10(13)14/h2-4,9-10H,1H3
InChIKeyWKHSUDNHFMVELW-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[2-ethoxy-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615758
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
CID 170837261
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
2-(difluoromethoxy)-N,N-dimethyl-4-(trifluoromethoxy)aniline
CID 165350168
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one (CID 134615669) is 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Br)c1ccc(OC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is WKHSUDNHFMVELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O3/c1-5(18)9(12)7-3-2-6(20-11(15,16)17)4-8(7)19-10(13)14/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 363.08 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134615669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).