4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde

C11H10F2O3 — CID 171032070

IUPAC4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
SMILESCC(=O)c1cc(C)c(C=O)c(OC(F)F)c1
InChIInChI=1S/C11H10F2O3/c1-6-3-8(7(2)15)4-10(9(6)5-14)16-11(12)13/h3-5,11H,1-2H3
InChIKeyYISKZWZONNNJIC-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.61
Rot. Bonds4

About 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde

4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde (PubChem CID 171032070) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde.

Molecular Properties

Compound Name4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
PubChem CID171032070
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
SMILESCC(=O)c1cc(C)c(C=O)c(OC(F)F)c1
InChIInChI=1S/C11H10F2O3/c1-6-3-8(7(2)15)4-10(9(6)5-14)16-11(12)13/h3-5,11H,1-2H3
InChIKeyYISKZWZONNNJIC-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
CID 131616126
1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
1-[3-(difluoromethoxy)-5-ethyl-4-methylphenyl]ethanone
CID 171031742
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 171032155
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde?
The IUPAC name of 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde (CID 171032070) is 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde.
What is the SMILES notation for 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde?
The canonical SMILES for 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde is CC(=O)c1cc(C)c(C=O)c(OC(F)F)c1.
What is the InChIKey of 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde?
The InChIKey is YISKZWZONNNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-6-3-8(7(2)15)4-10(9(6)5-14)16-11(12)13/h3-5,11H,1-2H3.
What are the key properties of 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde?
4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde has a molecular weight of 228.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde is sourced from PubChem (CID 171032070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).