3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one

C10H8BrF2IO2 — CID 134625517

IUPAC3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1I
InChIInChI=1S/C10H8BrF2IO2/c11-4-3-9(15)7-5-6(16-10(12)13)1-2-8(7)14/h1-2,5,10H,3-4H2
InChIKeyXFNVIEVGLQCOSP-UHFFFAOYSA-N
MW404.98 g/mol
LogP3.86
Rot. Bonds5

About 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one

3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one (PubChem CID 134625517) has the molecular formula C10H8BrF2IO2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
PubChem CID134625517
Molecular FormulaC10H8BrF2IO2
Molecular Weight404.98 g/mol
Exact Mass403.87
IUPAC Name3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1I
InChIInChI=1S/C10H8BrF2IO2/c11-4-3-9(15)7-5-6(16-10(12)13)1-2-8(7)14/h1-2,5,10H,3-4H2
InChIKeyXFNVIEVGLQCOSP-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-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one
CID 134624329
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
2-(3-bromopropyl)-4-(difluoromethoxy)-1-iodobenzene
CID 118801940
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
CID 134638047
3-chloro-1-(2-iodo-5-methoxyphenyl)propan-1-one
CID 134638580
3-bromo-1-[2-(difluoromethoxy)-6-iodophenyl]propan-1-one
CID 134625152
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one (CID 134625517) is 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one is O=C(CCBr)c1cc(OC(F)F)ccc1I.
What is the InChIKey of 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one?
The InChIKey is XFNVIEVGLQCOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2IO2/c11-4-3-9(15)7-5-6(16-10(12)13)1-2-8(7)14/h1-2,5,10H,3-4H2.
What are the key properties of 3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one?
3-bromo-1-[5-(difluoromethoxy)-2-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-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one is sourced from PubChem (CID 134625517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).