6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde

C10H6F3IO2 — CID 171016574

IUPAC6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1ccc(I)c(C(F)(F)F)c1C=O
InChIInChI=1S/C10H6F3IO2/c1-5(16)6-2-3-8(14)9(7(6)4-15)10(11,12)13/h2-4H,1H3
InChIKeyULOXYFOBACTLMB-UHFFFAOYSA-N
MW342.05 g/mol
LogP3.33
Rot. Bonds2

About 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde

6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde (PubChem CID 171016574) has the molecular formula C10H6F3IO2 and a molecular weight of 342.05 g/mol. Its IUPAC name is 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
PubChem CID171016574
Molecular FormulaC10H6F3IO2
Molecular Weight342.05 g/mol
Exact Mass341.94
IUPAC Name6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1ccc(I)c(C(F)(F)F)c1C=O
InChIInChI=1S/C10H6F3IO2/c1-5(16)6-2-3-8(14)9(7(6)4-15)10(11,12)13/h2-4H,1H3
InChIKeyULOXYFOBACTLMB-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.33
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-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171032142
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171016673
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171007551
1-[2-iodo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 131309518
2-acetyl-4-fluoro-6-iodobenzaldehyde
CID 171008976
1-[3-hydroxy-6-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171025605
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
6-acetyl-2-iodo-3-nitrobenzaldehyde
CID 171017070
1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde (CID 171016574) is 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde is CC(=O)c1ccc(I)c(C(F)(F)F)c1C=O.
What is the InChIKey of 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde?
The InChIKey is ULOXYFOBACTLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3IO2/c1-5(16)6-2-3-8(14)9(7(6)4-15)10(11,12)13/h2-4H,1H3.
What are the key properties of 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde?
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde has a molecular weight of 342.05 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171016574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).