3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile

C7H6F2N2 — CID 116840739

IUPAC3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile
SMILESN#CCC(F)(F)c1ccc[nH]1
InChIInChI=1S/C7H6F2N2/c8-7(9,3-4-10)6-2-1-5-11-6/h1-2,5,11H,3H2
InChIKeyQTGKEAAIESSNFQ-UHFFFAOYSA-N
MW156.13 g/mol
LogP2.02
Rot. Bonds2

About 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile

3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile (PubChem CID 116840739) has the molecular formula C7H6F2N2 and a molecular weight of 156.13 g/mol. Its IUPAC name is 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile
PubChem CID116840739
Molecular FormulaC7H6F2N2
Molecular Weight156.13 g/mol
Exact Mass156.05
IUPAC Name3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile
SMILESN#CCC(F)(F)c1ccc[nH]1
InChIInChI=1S/C7H6F2N2/c8-7(9,3-4-10)6-2-1-5-11-6/h1-2,5,11H,3H2
InChIKeyQTGKEAAIESSNFQ-UHFFFAOYSA-N
XLogP2.02
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile 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 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile (CID 116840739) is 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile is N#CCC(F)(F)c1ccc[nH]1.
What is the InChIKey of 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile?
The InChIKey is QTGKEAAIESSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2/c8-7(9,3-4-10)6-2-1-5-11-6/h1-2,5,11H,3H2.
What are the key properties of 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile?
3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile has a molecular weight of 156.13 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 116840739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).