4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile

C11H7F2NO2 — CID 171030947

IUPAC4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
SMILESCC(=O)c1c(C=O)cc(C#N)cc1C(F)F
InChIInChI=1S/C11H7F2NO2/c1-6(16)10-8(5-15)2-7(4-14)3-9(10)11(12)13/h2-3,5,11H,1H3
InChIKeyAQUSONFMBIAKRG-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.51
Rot. Bonds3

About 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile

4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile (PubChem CID 171030947) has the molecular formula C11H7F2NO2 and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
PubChem CID171030947
Molecular FormulaC11H7F2NO2
Molecular Weight223.18 g/mol
Exact Mass223.04
IUPAC Name4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
SMILESCC(=O)c1c(C=O)cc(C#N)cc1C(F)F
InChIInChI=1S/C11H7F2NO2/c1-6(16)10-8(5-15)2-7(4-14)3-9(10)11(12)13/h2-3,5,11H,1H3
InChIKeyAQUSONFMBIAKRG-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-5-bromo-3-(difluoromethyl)benzaldehyde
CID 171001458
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-(aminomethyl)-4-cyano-6-(difluoromethyl)benzoic acid
CID 134651862
4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
CID 118827832
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
CID 171032570
2-acetyl-3-formyl-5-hydroxybenzonitrile
CID 171031228
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009
4-cyano-2-formyl-6-methoxybenzamide
CID 171012711

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile?
The IUPAC name of 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile (CID 171030947) is 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile.
What is the SMILES notation for 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile?
The canonical SMILES for 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile is CC(=O)c1c(C=O)cc(C#N)cc1C(F)F.
What is the InChIKey of 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile?
The InChIKey is AQUSONFMBIAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO2/c1-6(16)10-8(5-15)2-7(4-14)3-9(10)11(12)13/h2-3,5,11H,1H3.
What are the key properties of 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile?
4-acetyl-3-(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 4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile is sourced from PubChem (CID 171030947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).