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

C10H8BrF2IO — CID 131491282

IUPAC1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(I)cccc1C(F)F
InChIInChI=1S/C10H8BrF2IO/c1-5(15)9(11)8-6(10(12)13)3-2-4-7(8)14/h2-4,9-10H,1H3
InChIKeyCFYNLHBZQMBGBE-UHFFFAOYSA-N
MW388.98 g/mol
LogP4.25
Rot. Bonds3

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

1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one (PubChem CID 131491282) has the molecular formula C10H8BrF2IO and a molecular weight of 388.98 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
PubChem CID131491282
Molecular FormulaC10H8BrF2IO
Molecular Weight388.98 g/mol
Exact Mass387.88
IUPAC Name1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(I)cccc1C(F)F
InChIInChI=1S/C10H8BrF2IO/c1-5(15)9(11)8-6(10(12)13)3-2-4-7(8)14/h2-4,9-10H,1H3
InChIKeyCFYNLHBZQMBGBE-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.98
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 134615851
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
CID 166640473
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
CID 130777717
1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
CID 118837938
1-[3-(difluoromethyl)-2-methylphenyl]ethanone
CID 138750714
1-bromo-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one (CID 131491282) is 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one is CC(=O)C(Br)c1c(I)cccc1C(F)F.
What is the InChIKey of 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one?
The InChIKey is CFYNLHBZQMBGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2IO/c1-5(15)9(11)8-6(10(12)13)3-2-4-7(8)14/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one?
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one has a molecular weight of 388.98 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one is sourced from PubChem (CID 131491282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).