3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one

C11H11BrFIO — CID 130499590

IUPAC3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cccc(F)c1I
InChIInChI=1S/C11H11BrFIO/c1-6(10(12)7(2)15)8-4-3-5-9(13)11(8)14/h3-6,10H,1-2H3
InChIKeyVZOAJAPYMXFVGN-UHFFFAOYSA-N
MW385.01 g/mol
LogP3.89
Rot. Bonds3

About 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one

3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one (PubChem CID 130499590) has the molecular formula C11H11BrFIO and a molecular weight of 385.01 g/mol. Its IUPAC name is 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one
PubChem CID130499590
Molecular FormulaC11H11BrFIO
Molecular Weight385.01 g/mol
Exact Mass383.90
IUPAC Name3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cccc(F)c1I
InChIInChI=1S/C11H11BrFIO/c1-6(10(12)7(2)15)8-4-3-5-9(13)11(8)14/h3-6,10H,1-2H3
InChIKeyVZOAJAPYMXFVGN-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.01
LogP ≤ 53.89
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

3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
CID 64719825
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
3-bromo-4-(2-bromo-3-chlorophenyl)pentan-2-one
CID 103481508
3-(2-fluorophenyl)butan-2-one
CID 66436572
3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
CID 65436241
3-bromo-4-(3-fluoro-4-methylphenyl)pentan-2-one
CID 64721601
3-(3-bromo-2-fluorophenyl)butan-2-one
CID 117046957
(2S)-2-amino-N-(3-fluoro-2-iodophenyl)propanamide
CID 130498725
1-bromo-1-[2-(chloromethyl)-3-fluorophenyl]propan-2-one
CID 130781651
1-(3-fluoro-2-iodophenyl)-3-methylurea
CID 130164598
2-amino-2-(3-fluoro-2-iodophenyl)ethanol
CID 130043805
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one (CID 130499590) is 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one is CC(=O)C(Br)C(C)c1cccc(F)c1I.
What is the InChIKey of 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one?
The InChIKey is VZOAJAPYMXFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFIO/c1-6(10(12)7(2)15)8-4-3-5-9(13)11(8)14/h3-6,10H,1-2H3.
What are the key properties of 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one?
3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one has a molecular weight of 385.01 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one is sourced from PubChem (CID 130499590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).