4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile

C8H12F2N2 — CID 176557044

IUPAC4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)N1CC(C#N)C(F)(F)C1
InChIInChI=1S/C8H12F2N2/c1-6(2)12-4-7(3-11)8(9,10)5-12/h6-7H,4-5H2,1-2H3
InChIKeyFMNOWAGQGVBXRD-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.49
Rot. Bonds1

About 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile

4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 176557044) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID176557044
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)N1CC(C#N)C(F)(F)C1
InChIInChI=1S/C8H12F2N2/c1-6(2)12-4-7(3-11)8(9,10)5-12/h6-7H,4-5H2,1-2H3
InChIKeyFMNOWAGQGVBXRD-UHFFFAOYSA-N
XLogP1.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile 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 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile (CID 176557044) is 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)N1CC(C#N)C(F)(F)C1.
What is the InChIKey of 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is FMNOWAGQGVBXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-6(2)12-4-7(3-11)8(9,10)5-12/h6-7H,4-5H2,1-2H3.
What are the key properties of 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile?
4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 174.19 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 176557044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).