4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile

C8H13F2NO — CID 82003861

IUPAC4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOCC(F)F
InChIInChI=1S/C8H13F2NO/c1-8(2,6-11)3-4-12-5-7(9)10/h7H,3-5H2,1-2H3
InChIKeyUPULUCLYJVUULR-UHFFFAOYSA-N
MW177.19 g/mol
LogP2.21
Rot. Bonds5

About 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile

4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile (PubChem CID 82003861) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile
PubChem CID82003861
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOCC(F)F
InChIInChI=1S/C8H13F2NO/c1-8(2,6-11)3-4-12-5-7(9)10/h7H,3-5H2,1-2H3
InChIKeyUPULUCLYJVUULR-UHFFFAOYSA-N
XLogP2.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 52.21
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 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile (CID 82003861) is 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile?
The InChIKey is UPULUCLYJVUULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-8(2,6-11)3-4-12-5-7(9)10/h7H,3-5H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile?
4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile has a molecular weight of 177.19 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 82003861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).