4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde

C11H10F2O2 — CID 171032596

IUPAC4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
SMILESCC(=O)c1cc(C(F)F)c(C=O)cc1C
InChIInChI=1S/C11H10F2O2/c1-6-3-8(5-14)10(11(12)13)4-9(6)7(2)15/h3-5,11H,1-2H3
InChIKeyMRKXEKIMBWPTSB-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.95
Rot. Bonds3

About 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde

4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde (PubChem CID 171032596) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
PubChem CID171032596
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
SMILESCC(=O)c1cc(C(F)F)c(C=O)cc1C
InChIInChI=1S/C11H10F2O2/c1-6-3-8(5-14)10(11(12)13)4-9(6)7(2)15/h3-5,11H,1-2H3
InChIKeyMRKXEKIMBWPTSB-UHFFFAOYSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
1-[4-(difluoromethyl)-5-hydroxy-2-methylphenyl]ethanone
CID 131330773
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
2-(difluoromethyl)-5-fluoroterephthalaldehyde
CID 171027914
1-[5-[(1R)-1-hydroxyethyl]-2,4-dimethylphenyl]ethanone
CID 131972140
2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde
CID 171001458
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629568
1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
CID 170996744
1-[5-amino-2-(difluoromethyl)-4-methylphenyl]ethanone
CID 170996780

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde?
The IUPAC name of 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde (CID 171032596) is 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde.
What is the SMILES notation for 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde?
The canonical SMILES for 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde is CC(=O)c1cc(C(F)F)c(C=O)cc1C.
What is the InChIKey of 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde?
The InChIKey is MRKXEKIMBWPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-6-3-8(5-14)10(11(12)13)4-9(6)7(2)15/h3-5,11H,1-2H3.
What are the key properties of 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde?
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde has a molecular weight of 212.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde is sourced from PubChem (CID 171032596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).