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

C9H6BrF2IO2 — CID 131597785

IUPAC1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(I)c1OC(F)F
InChIInChI=1S/C9H6BrF2IO2/c1-4(14)6-2-5(10)3-7(13)8(6)15-9(11)12/h2-3,9H,1H3
InChIKeyHIEXQGWPQVNMFU-UHFFFAOYSA-N
MW390.95 g/mol
LogP3.86
Rot. Bonds3

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

1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone (PubChem CID 131597785) has the molecular formula C9H6BrF2IO2 and a molecular weight of 390.95 g/mol. Its IUPAC name is 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
PubChem CID131597785
Molecular FormulaC9H6BrF2IO2
Molecular Weight390.95 g/mol
Exact Mass389.86
IUPAC Name1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(I)c1OC(F)F
InChIInChI=1S/C9H6BrF2IO2/c1-4(14)6-2-5(10)3-7(13)8(6)15-9(11)12/h2-3,9H,1H3
InChIKeyHIEXQGWPQVNMFU-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.95
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
1-[5-bromo-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131597786
1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone
CID 83904296
1-[5-bromo-3-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131568665
1-[5-amino-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131281119
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893
2-acetyl-4-bromo-6-iodobenzaldehyde
CID 171008751
1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171032142
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone
CID 171010149
1-[5-bromo-3-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573374

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone (CID 131597785) is 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone is CC(=O)c1cc(Br)cc(I)c1OC(F)F.
What is the InChIKey of 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone?
The InChIKey is HIEXQGWPQVNMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2IO2/c1-4(14)6-2-5(10)3-7(13)8(6)15-9(11)12/h2-3,9H,1H3.
What are the key properties of 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone?
1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone has a molecular weight of 390.95 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone is sourced from PubChem (CID 131597785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).