2-acetyl-4-fluoro-6-iodobenzaldehyde

C9H6FIO2 — CID 171008976

IUPAC2-acetyl-4-fluoro-6-iodobenzaldehyde
SMILESCC(=O)c1cc(F)cc(I)c1C=O
InChIInChI=1S/C9H6FIO2/c1-5(13)7-2-6(10)3-9(11)8(7)4-12/h2-4H,1H3
InChIKeyNCVLIUVQVPFHLK-UHFFFAOYSA-N
MW292.05 g/mol
LogP2.45
Rot. Bonds2

About 2-acetyl-4-fluoro-6-iodobenzaldehyde

2-acetyl-4-fluoro-6-iodobenzaldehyde (PubChem CID 171008976) has the molecular formula C9H6FIO2 and a molecular weight of 292.05 g/mol. Its IUPAC name is 2-acetyl-4-fluoro-6-iodobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-fluoro-6-iodobenzaldehyde
PubChem CID171008976
Molecular FormulaC9H6FIO2
Molecular Weight292.05 g/mol
Exact Mass291.94
IUPAC Name2-acetyl-4-fluoro-6-iodobenzaldehyde
SMILESCC(=O)c1cc(F)cc(I)c1C=O
InChIInChI=1S/C9H6FIO2/c1-5(13)7-2-6(10)3-9(11)8(7)4-12/h2-4H,1H3
InChIKeyNCVLIUVQVPFHLK-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 52.45
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

2-acetyl-4-bromo-6-iodobenzaldehyde
CID 171008751
1-(3-bromo-5-fluoro-2-iodophenyl)ethanone
CID 131366424
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
2,5-difluoro-3-iodobenzaldehyde
CID 119015446
1-(4-fluoro-2-hydroxy-6-iodophenyl)ethanone
CID 171016085
N,N-diethyl-3,5-difluoro-2-formylbenzamide
CID 82544316
1-(2,5-difluoro-3-hydroxyphenyl)ethanone
CID 118998346
2-acetyl-4-(difluoromethyl)-6-hydroxybenzaldehyde
CID 171032574
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832
5-fluoro-3-iodo-2-propan-2-yloxybenzoic acid
CID 100582842

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-fluoro-6-iodobenzaldehyde?
The IUPAC name of 2-acetyl-4-fluoro-6-iodobenzaldehyde (CID 171008976) is 2-acetyl-4-fluoro-6-iodobenzaldehyde.
What is the SMILES notation for 2-acetyl-4-fluoro-6-iodobenzaldehyde?
The canonical SMILES for 2-acetyl-4-fluoro-6-iodobenzaldehyde is CC(=O)c1cc(F)cc(I)c1C=O.
What is the InChIKey of 2-acetyl-4-fluoro-6-iodobenzaldehyde?
The InChIKey is NCVLIUVQVPFHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FIO2/c1-5(13)7-2-6(10)3-9(11)8(7)4-12/h2-4H,1H3.
What are the key properties of 2-acetyl-4-fluoro-6-iodobenzaldehyde?
2-acetyl-4-fluoro-6-iodobenzaldehyde has a molecular weight of 292.05 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-fluoro-6-iodobenzaldehyde is sourced from PubChem (CID 171008976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).