2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one

C10H8Br2F2O2 — CID 118832442

IUPAC2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C10H8Br2F2O2/c1-5(11)9(15)6-2-7(12)4-8(3-6)16-10(13)14/h2-5,10H,1H3
InChIKeyJLYWFUPZDYQKED-UHFFFAOYSA-N
MW357.98 g/mol
LogP4.02
Rot. Bonds4

About 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one

2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 118832442) has the molecular formula C10H8Br2F2O2 and a molecular weight of 357.98 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
PubChem CID118832442
Molecular FormulaC10H8Br2F2O2
Molecular Weight357.98 g/mol
Exact Mass355.89
IUPAC Name2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C10H8Br2F2O2/c1-5(11)9(15)6-2-7(12)4-8(3-6)16-10(13)14/h2-5,10H,1H3
InChIKeyJLYWFUPZDYQKED-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.98
LogP ≤ 54.02
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

N-[3-bromo-5-(difluoromethoxy)phenyl]formamide
CID 168653986
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
3-bromo-5-(difluoromethoxy)benzenethiol
CID 121227931
1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
CID 121227926
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
2-bromo-1-[3-(bromomethyl)-5-ethoxyphenyl]propan-1-one
CID 131278224
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
1-[3-bromo-5-(difluoromethoxy)-2-fluorophenyl]ethanone
CID 131599898

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one (CID 118832442) is 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1cc(Br)cc(OC(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is JLYWFUPZDYQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2F2O2/c1-5(11)9(15)6-2-7(12)4-8(3-6)16-10(13)14/h2-5,10H,1H3.
What are the key properties of 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 357.98 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 118832442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).