2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

C16H18F3N3 — CID 154691808

IUPAC2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C16H18F3N3/c1-15(2)7-12(11(9-20)10-21)14(16(17,18)19)13(8-15)22-5-3-4-6-22/h3-8H2,1-2H3
InChIKeyFWYBJMBXGNYRCW-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.06
Rot. Bonds1

About 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 154691808) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID154691808
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C16H18F3N3/c1-15(2)7-12(11(9-20)10-21)14(16(17,18)19)13(8-15)22-5-3-4-6-22/h3-8H2,1-2H3
InChIKeyFWYBJMBXGNYRCW-UHFFFAOYSA-N
XLogP4.06
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2Z)-2-[3-[2-fluoroethyl(2,2,3,3,4,4,4-heptafluorobutyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 117878798
6-(Difluoromethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 154691761
2-[2-Cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763151
(6Z)-6-[cyano(fluoro)methylidene]-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763189
2-[5,5-Dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763230
2-[2-Cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763231
2-[5,5-Dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 164763279
4,4-Dimethyl-2-pyrrolidin-1-yl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile
CID 164763449
(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763552
(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763555
2-(2-Fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile
CID 164763568
2-[3-[Bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 167061224

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 154691808) is 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C(F)(F)F)=C(N2CCCC2)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is FWYBJMBXGNYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c1-15(2)7-12(11(9-20)10-21)14(16(17,18)19)13(8-15)22-5-3-4-6-22/h3-8H2,1-2H3.
What are the key properties of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 309.34 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 154691808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).