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

C11H7F2NO2 — CID 171030940

IUPAC2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
SMILESCC(=O)c1cc(C(F)F)c(C=O)cc1C#N
InChIInChI=1S/C11H7F2NO2/c1-6(16)9-3-10(11(12)13)8(5-15)2-7(9)4-14/h2-3,5,11H,1H3
InChIKeyIFZMLJLPEOGNNS-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.51
Rot. Bonds3

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

2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile (PubChem CID 171030940) has the molecular formula C11H7F2NO2 and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
PubChem CID171030940
Molecular FormulaC11H7F2NO2
Molecular Weight223.18 g/mol
Exact Mass223.04
IUPAC Name2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
SMILESCC(=O)c1cc(C(F)F)c(C=O)cc1C#N
InChIInChI=1S/C11H7F2NO2/c1-6(16)9-3-10(11(12)13)8(5-15)2-7(9)4-14/h2-3,5,11H,1H3
InChIKeyIFZMLJLPEOGNNS-UHFFFAOYSA-N
XLogP2.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.51
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

2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
CID 171032596
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile?
The IUPAC name of 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile (CID 171030940) is 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile.
What is the SMILES notation for 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile?
The canonical SMILES for 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile is CC(=O)c1cc(C(F)F)c(C=O)cc1C#N.
What is the InChIKey of 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile?
The InChIKey is IFZMLJLPEOGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO2/c1-6(16)9-3-10(11(12)13)8(5-15)2-7(9)4-14/h2-3,5,11H,1H3.
What are the key properties of 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile?
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile has a molecular weight of 223.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile is sourced from PubChem (CID 171030940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).