2-ethyl-4,4-difluoro-2-formylbutanenitrile

C7H9F2NO — CID 167162836

IUPAC2-ethyl-4,4-difluoro-2-formylbutanenitrile
SMILESCCC(C#N)(C=O)CC(F)F
InChIInChI=1S/C7H9F2NO/c1-2-7(4-10,5-11)3-6(8)9/h5-6H,2-3H2,1H3
InChIKeyARXLZYOUKYENST-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.76
Rot. Bonds4

About 2-ethyl-4,4-difluoro-2-formylbutanenitrile

2-ethyl-4,4-difluoro-2-formylbutanenitrile (PubChem CID 167162836) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 2-ethyl-4,4-difluoro-2-formylbutanenitrile.

Molecular Properties

Compound Name2-ethyl-4,4-difluoro-2-formylbutanenitrile
PubChem CID167162836
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name2-ethyl-4,4-difluoro-2-formylbutanenitrile
SMILESCCC(C#N)(C=O)CC(F)F
InChIInChI=1S/C7H9F2NO/c1-2-7(4-10,5-11)3-6(8)9/h5-6H,2-3H2,1H3
InChIKeyARXLZYOUKYENST-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.76
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-ethyl-4,4-difluoro-2-formylbutanenitrile?
The IUPAC name of 2-ethyl-4,4-difluoro-2-formylbutanenitrile (CID 167162836) is 2-ethyl-4,4-difluoro-2-formylbutanenitrile.
What is the SMILES notation for 2-ethyl-4,4-difluoro-2-formylbutanenitrile?
The canonical SMILES for 2-ethyl-4,4-difluoro-2-formylbutanenitrile is CCC(C#N)(C=O)CC(F)F.
What is the InChIKey of 2-ethyl-4,4-difluoro-2-formylbutanenitrile?
The InChIKey is ARXLZYOUKYENST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-2-7(4-10,5-11)3-6(8)9/h5-6H,2-3H2,1H3.
What are the key properties of 2-ethyl-4,4-difluoro-2-formylbutanenitrile?
2-ethyl-4,4-difluoro-2-formylbutanenitrile has a molecular weight of 161.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4-difluoro-2-formylbutanenitrile is sourced from PubChem (CID 167162836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).