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

C10H8BrF2IO — CID 134619113

IUPAC2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(I)cccc1C(F)F
InChIInChI=1S/C10H8BrF2IO/c1-5(11)9(15)8-6(10(12)13)3-2-4-7(8)14/h2-5,10H,1H3
InChIKeyKOKNLNWYTFZFJI-UHFFFAOYSA-N
MW388.98 g/mol
LogP4.19
Rot. Bonds3

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

2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one (PubChem CID 134619113) has the molecular formula C10H8BrF2IO and a molecular weight of 388.98 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
PubChem CID134619113
Molecular FormulaC10H8BrF2IO
Molecular Weight388.98 g/mol
Exact Mass387.88
IUPAC Name2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(I)cccc1C(F)F
InChIInChI=1S/C10H8BrF2IO/c1-5(11)9(15)8-6(10(12)13)3-2-4-7(8)14/h2-5,10H,1H3
InChIKeyKOKNLNWYTFZFJI-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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

2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701
2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 130953323
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
2-(2-bromopropanoyl)-6-(difluoromethyl)benzaldehyde
CID 170838184
2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
CID 134618580
2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
CID 134657711
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one (CID 134619113) is 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one is CC(Br)C(=O)c1c(I)cccc1C(F)F.
What is the InChIKey of 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one?
The InChIKey is KOKNLNWYTFZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2IO/c1-5(11)9(15)8-6(10(12)13)3-2-4-7(8)14/h2-5,10H,1H3.
What are the key properties of 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one?
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one has a molecular weight of 388.98 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one is sourced from PubChem (CID 134619113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).