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

C10H7F2IO2 — CID 131629568

IUPAC3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
SMILESCC(=O)c1cc(C=O)cc(C(F)F)c1I
InChIInChI=1S/C10H7F2IO2/c1-5(15)7-2-6(4-14)3-8(9(7)13)10(11)12/h2-4,10H,1H3
InChIKeyDOVLGYCUVIRXOG-UHFFFAOYSA-N
MW324.06 g/mol
LogP3.24
Rot. Bonds3

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

3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde (PubChem CID 131629568) has the molecular formula C10H7F2IO2 and a molecular weight of 324.06 g/mol. Its IUPAC name is 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
PubChem CID131629568
Molecular FormulaC10H7F2IO2
Molecular Weight324.06 g/mol
Exact Mass323.95
IUPAC Name3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
SMILESCC(=O)c1cc(C=O)cc(C(F)F)c1I
InChIInChI=1S/C10H7F2IO2/c1-5(15)7-2-6(4-14)3-8(9(7)13)10(11)12/h2-4,10H,1H3
InChIKeyDOVLGYCUVIRXOG-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde
CID 171032052
1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone
CID 171009758
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
CID 171032596
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061
2-(difluoromethyl)-4-formylbenzoic acid
CID 22101435
3-(difluoromethyl)-4-fluoro-5-methylbenzaldehyde
CID 131377052
1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
CID 131547407
3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
CID 118837666
1-[5-(difluoromethyl)-4-ethyl-2-iodophenyl]ethanone
CID 131629712
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde?
The IUPAC name of 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde (CID 131629568) is 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde.
What is the SMILES notation for 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde?
The canonical SMILES for 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde is CC(=O)c1cc(C=O)cc(C(F)F)c1I.
What is the InChIKey of 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde?
The InChIKey is DOVLGYCUVIRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2IO2/c1-5(15)7-2-6(4-14)3-8(9(7)13)10(11)12/h2-4,10H,1H3.
What are the key properties of 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde?
3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde has a molecular weight of 324.06 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde is sourced from PubChem (CID 131629568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).