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

C11H8BrF5O3 — CID 134625148

IUPAC3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1c(OC(F)F)cccc1OC(F)(F)F
InChIInChI=1S/C11H8BrF5O3/c12-5-4-6(18)9-7(19-10(13)14)2-1-3-8(9)20-11(15,16)17/h1-3,10H,4-5H2
InChIKeyXSBKTWVSIJGDPK-UHFFFAOYSA-N
MW363.08 g/mol
LogP4.15
Rot. Bonds6

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

3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134625148) has the molecular formula C11H8BrF5O3 and a molecular weight of 363.08 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134625148
Molecular FormulaC11H8BrF5O3
Molecular Weight363.08 g/mol
Exact Mass361.96
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1c(OC(F)F)cccc1OC(F)(F)F
InChIInChI=1S/C11H8BrF5O3/c12-5-4-6(18)9-7(19-10(13)14)2-1-3-8(9)20-11(15,16)17/h1-3,10H,4-5H2
InChIKeyXSBKTWVSIJGDPK-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 54.15
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

3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
CID 134625152
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
CID 171028640
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
CID 134621107
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
3-(difluoromethoxy)-2-(trifluoromethoxy)phenol
CID 134622354

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one (CID 134625148) is 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCBr)c1c(OC(F)F)cccc1OC(F)(F)F.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is XSBKTWVSIJGDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O3/c12-5-4-6(18)9-7(19-10(13)14)2-1-3-8(9)20-11(15,16)17/h1-3,10H,4-5H2.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 363.08 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134625148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).