3-(2,2-difluoroethoxy)propanenitrile

C5H7F2NO — CID 53412891

IUPAC3-(2,2-difluoroethoxy)propanenitrile
SMILESN#CCCOCC(F)F
InChIInChI=1S/C5H7F2NO/c6-5(7)4-9-3-1-2-8/h5H,1,3-4H2
InChIKeyILHGGPWCYULXAZ-UHFFFAOYSA-N
MW135.11 g/mol
LogP1.18
Rot. Bonds4

About 3-(2,2-difluoroethoxy)propanenitrile

3-(2,2-difluoroethoxy)propanenitrile (PubChem CID 53412891) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)propanenitrile.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)propanenitrile
PubChem CID53412891
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name3-(2,2-difluoroethoxy)propanenitrile
SMILESN#CCCOCC(F)F
InChIInChI=1S/C5H7F2NO/c6-5(7)4-9-3-1-2-8/h5H,1,3-4H2
InChIKeyILHGGPWCYULXAZ-UHFFFAOYSA-N
XLogP1.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.11
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)propanenitrile?
The IUPAC name of 3-(2,2-difluoroethoxy)propanenitrile (CID 53412891) is 3-(2,2-difluoroethoxy)propanenitrile.
What is the SMILES notation for 3-(2,2-difluoroethoxy)propanenitrile?
The canonical SMILES for 3-(2,2-difluoroethoxy)propanenitrile is N#CCCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)propanenitrile?
The InChIKey is ILHGGPWCYULXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c6-5(7)4-9-3-1-2-8/h5H,1,3-4H2.
What are the key properties of 3-(2,2-difluoroethoxy)propanenitrile?
3-(2,2-difluoroethoxy)propanenitrile has a molecular weight of 135.11 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)propanenitrile is sourced from PubChem (CID 53412891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).