1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one

C10H8BrF2IO — CID 131491284

IUPAC1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(I)c(C(F)F)c1
InChIInChI=1S/C10H8BrF2IO/c1-5(15)9(11)6-2-3-8(14)7(4-6)10(12)13/h2-4,9-10H,1H3
InChIKeyFMNYVEWDUQOTLU-UHFFFAOYSA-N
MW388.98 g/mol
LogP4.25
Rot. Bonds3

About 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one

1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one (PubChem CID 131491284) has the molecular formula C10H8BrF2IO and a molecular weight of 388.98 g/mol. Its IUPAC name is 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
PubChem CID131491284
Molecular FormulaC10H8BrF2IO
Molecular Weight388.98 g/mol
Exact Mass387.88
IUPAC Name1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(I)c(C(F)F)c1
InChIInChI=1S/C10H8BrF2IO/c1-5(15)9(11)6-2-3-8(14)7(4-6)10(12)13/h2-4,9-10H,1H3
InChIKeyFMNYVEWDUQOTLU-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-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
CID 131584654
1-bromo-1-[5-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394364
1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
CID 130775084
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
CID 131294022
1-bromo-1-[5-(hydroxymethyl)-2-iodophenyl]propan-2-one
CID 131145021
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
1-bromo-1-(2,4-diiodophenyl)propan-2-one
CID 130766612

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one (CID 131491284) is 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one is CC(=O)C(Br)c1ccc(I)c(C(F)F)c1.
What is the InChIKey of 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one?
The InChIKey is FMNYVEWDUQOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2IO/c1-5(15)9(11)6-2-3-8(14)7(4-6)10(12)13/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one?
1-bromo-1-[3-(difluoromethyl)-4-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-[3-(difluoromethyl)-4-iodophenyl]propan-2-one is sourced from PubChem (CID 131491284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).