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

C10H8BrF2IO2 — CID 134625152

IUPAC3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
SMILESO=C(CCBr)c1c(I)cccc1OC(F)F
InChIInChI=1S/C10H8BrF2IO2/c11-5-4-7(15)9-6(14)2-1-3-8(9)16-10(12)13/h1-3,10H,4-5H2
InChIKeyAAEHUPZSEDYMCP-UHFFFAOYSA-N
MW404.98 g/mol
LogP3.86
Rot. Bonds5

About 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one

3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one (PubChem CID 134625152) has the molecular formula C10H8BrF2IO2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
PubChem CID134625152
Molecular FormulaC10H8BrF2IO2
Molecular Weight404.98 g/mol
Exact Mass403.87
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
SMILESO=C(CCBr)c1c(I)cccc1OC(F)F
InChIInChI=1S/C10H8BrF2IO2/c11-5-4-7(15)9-6(14)2-1-3-8(9)16-10(12)13/h1-3,10H,4-5H2
InChIKeyAAEHUPZSEDYMCP-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
(2-iodophenyl) 3-bromopropanoate
CID 102051950
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
1-[2-(difluoromethoxy)-6-iodophenyl]propan-2-one
CID 118818764
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
2-bromo-1-[2-(bromomethyl)-6-(difluoromethoxy)phenyl]propan-1-one
CID 134618563
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345
methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one (CID 134625152) is 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one is O=C(CCBr)c1c(I)cccc1OC(F)F.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one?
The InChIKey is AAEHUPZSEDYMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2IO2/c11-5-4-7(15)9-6(14)2-1-3-8(9)16-10(12)13/h1-3,10H,4-5H2.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one has a molecular weight of 404.98 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one is sourced from PubChem (CID 134625152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).