3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde

C10H7F2IO3 — CID 171032052

IUPAC3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde
SMILESCC(=O)c1cc(C=O)cc(OC(F)F)c1I
InChIInChI=1S/C10H7F2IO3/c1-5(15)7-2-6(4-14)3-8(9(7)13)16-10(11)12/h2-4,10H,1H3
InChIKeyDZUYQFSJTKAGJZ-UHFFFAOYSA-N
MW340.06 g/mol
LogP2.91
Rot. Bonds4

About 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde

3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde (PubChem CID 171032052) has the molecular formula C10H7F2IO3 and a molecular weight of 340.06 g/mol. Its IUPAC name is 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde
PubChem CID171032052
Molecular FormulaC10H7F2IO3
Molecular Weight340.06 g/mol
Exact Mass339.94
IUPAC Name3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde
SMILESCC(=O)c1cc(C=O)cc(OC(F)F)c1I
InChIInChI=1S/C10H7F2IO3/c1-5(15)7-2-6(4-14)3-8(9(7)13)16-10(11)12/h2-4,10H,1H3
InChIKeyDZUYQFSJTKAGJZ-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.06
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)-5-(difluoromethyl)-2-iodophenyl]ethanone
CID 171031583
3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629568
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061
2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
1-[5-bromo-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131597786
2-(difluoromethoxy)-6-hydroxyterephthalaldehyde
CID 171027872
1-[5-amino-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131281119
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
1-[3-(difluoromethoxy)-5-iodo-2-nitrophenyl]ethanone
CID 171032184
1-[5-(difluoromethoxy)-3-ethyl-2-iodophenyl]ethanone
CID 171031722
2-[3-(difluoromethoxy)-2-fluoro-5-formylphenyl]-2-hydroxyacetic acid
CID 171026323

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde?
The IUPAC name of 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde (CID 171032052) is 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde.
What is the SMILES notation for 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde?
The canonical SMILES for 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde is CC(=O)c1cc(C=O)cc(OC(F)F)c1I.
What is the InChIKey of 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde?
The InChIKey is DZUYQFSJTKAGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2IO3/c1-5(15)7-2-6(4-14)3-8(9(7)13)16-10(11)12/h2-4,10H,1H3.
What are the key properties of 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde?
3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde has a molecular weight of 340.06 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde is sourced from PubChem (CID 171032052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).