3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile

C10H11F2NO — CID 164765508

IUPAC3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C10H11F2NO/c11-10(12)5-9(6-10)3-7(4-9)8(14)1-2-13/h7H,1,3-6H2
InChIKeyUBNXEKWHVJIUPP-UHFFFAOYSA-N
MW199.20 g/mol
LogP2.29
Rot. Bonds2

About 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile

3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile (PubChem CID 164765508) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
PubChem CID164765508
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C10H11F2NO/c11-10(12)5-9(6-10)3-7(4-9)8(14)1-2-13/h7H,1,3-6H2
InChIKeyUBNXEKWHVJIUPP-UHFFFAOYSA-N
XLogP2.29
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile (CID 164765508) is 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile is N#CCC(=O)C1CC2(C1)CC(F)(F)C2.
What is the InChIKey of 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile?
The InChIKey is UBNXEKWHVJIUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO/c11-10(12)5-9(6-10)3-7(4-9)8(14)1-2-13/h7H,1,3-6H2.
What are the key properties of 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile?
3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile has a molecular weight of 199.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile is sourced from PubChem (CID 164765508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).