2,3-difluoro-4-(2-oxoethyl)benzonitrile

C9H5F2NO — CID 155597384

IUPAC2,3-difluoro-4-(2-oxoethyl)benzonitrile
SMILESN#Cc1ccc(CC=O)c(F)c1F
InChIInChI=1S/C9H5F2NO/c10-8-6(3-4-13)1-2-7(5-12)9(8)11/h1-2,4H,3H2
InChIKeyXOAGJACDZLPIQQ-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.58
Rot. Bonds2

About 2,3-difluoro-4-(2-oxoethyl)benzonitrile

2,3-difluoro-4-(2-oxoethyl)benzonitrile (PubChem CID 155597384) has the molecular formula C9H5F2NO and a molecular weight of 181.14 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-oxoethyl)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(2-oxoethyl)benzonitrile
PubChem CID155597384
Molecular FormulaC9H5F2NO
Molecular Weight181.14 g/mol
Exact Mass181.03
IUPAC Name2,3-difluoro-4-(2-oxoethyl)benzonitrile
SMILESN#Cc1ccc(CC=O)c(F)c1F
InChIInChI=1S/C9H5F2NO/c10-8-6(3-4-13)1-2-7(5-12)9(8)11/h1-2,4H,3H2
InChIKeyXOAGJACDZLPIQQ-UHFFFAOYSA-N
XLogP1.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-oxoethyl)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(2-oxoethyl)benzonitrile (CID 155597384) is 2,3-difluoro-4-(2-oxoethyl)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(2-oxoethyl)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(2-oxoethyl)benzonitrile is N#Cc1ccc(CC=O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-oxoethyl)benzonitrile?
The InChIKey is XOAGJACDZLPIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO/c10-8-6(3-4-13)1-2-7(5-12)9(8)11/h1-2,4H,3H2.
What are the key properties of 2,3-difluoro-4-(2-oxoethyl)benzonitrile?
2,3-difluoro-4-(2-oxoethyl)benzonitrile has a molecular weight of 181.14 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-oxoethyl)benzonitrile is sourced from PubChem (CID 155597384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).