(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile

C16H18F3N3 — CID 164763552

IUPAC(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(N2CCCC2)=C(C#N)/C(=C(/C#N)C(F)(F)F)C1
InChIInChI=1S/C16H18F3N3/c1-15(2)7-11(13(10-21)16(17,18)19)12(9-20)14(8-15)22-5-3-4-6-22/h3-8H2,1-2H3/b13-11-
InChIKeyXRPXXISPVVFGMF-QBFSEMIESA-N
MW309.34 g/mol
LogP4.06
Rot. Bonds1

About (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile

(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile (PubChem CID 164763552) has the molecular formula C16H18F3N3 and a molecular weight of 309.34 g/mol. Its IUPAC name is (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
PubChem CID164763552
Molecular FormulaC16H18F3N3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(N2CCCC2)=C(C#N)/C(=C(/C#N)C(F)(F)F)C1
InChIInChI=1S/C16H18F3N3/c1-15(2)7-11(13(10-21)16(17,18)19)12(9-20)14(8-15)22-5-3-4-6-22/h3-8H2,1-2H3/b13-11-
InChIKeyXRPXXISPVVFGMF-QBFSEMIESA-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'}

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Related Compounds

6-(Difluoromethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 154691761
2-[5,5-Dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 154691808
2-[2-Cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763127
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
(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 (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The IUPAC name of (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile (CID 164763552) is (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The canonical SMILES for (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile is CC1(C)CC(N2CCCC2)=C(C#N)/C(=C(/C#N)C(F)(F)F)C1.
What is the InChIKey of (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The InChIKey is XRPXXISPVVFGMF-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18F3N3/c1-15(2)7-11(13(10-21)16(17,18)19)12(9-20)14(8-15)22-5-3-4-6-22/h3-8H2,1-2H3/b13-11-.
What are the key properties of (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile 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 (6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164763552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).