5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile

C9H15F2NO — CID 82003959

IUPAC5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOCC(F)F
InChIInChI=1S/C9H15F2NO/c1-9(2,7-12)4-3-5-13-6-8(10)11/h8H,3-6H2,1-2H3
InChIKeyDWLVFBYCWWZZIK-UHFFFAOYSA-N
MW191.22 g/mol
LogP2.60
Rot. Bonds6

About 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile

5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile (PubChem CID 82003959) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile
PubChem CID82003959
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOCC(F)F
InChIInChI=1S/C9H15F2NO/c1-9(2,7-12)4-3-5-13-6-8(10)11/h8H,3-6H2,1-2H3
InChIKeyDWLVFBYCWWZZIK-UHFFFAOYSA-N
XLogP2.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.60
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 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile (CID 82003959) is 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile?
The InChIKey is DWLVFBYCWWZZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-9(2,7-12)4-3-5-13-6-8(10)11/h8H,3-6H2,1-2H3.
What are the key properties of 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile?
5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile has a molecular weight of 191.22 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 82003959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).