2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C17H19FN4 — CID 164763127

IUPAC2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2F)C1
InChIInChI=1S/C17H19FN4/c1-17(2)7-13(12(9-19)10-20)14(11-21)15(8-17)22-6-4-3-5-16(22)18/h16H,3-8H2,1-2H3
InChIKeyXPKVPYSUJNGULH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.71
Rot. Bonds1

About 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763127) has the molecular formula C17H19FN4 and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763127
Molecular FormulaC17H19FN4
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2F)C1
InChIInChI=1S/C17H19FN4/c1-17(2)7-13(12(9-19)10-20)14(11-21)15(8-17)22-6-4-3-5-16(22)18/h16H,3-8H2,1-2H3
InChIKeyXPKVPYSUJNGULH-UHFFFAOYSA-N
XLogP3.71
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile with MolForge

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Related Compounds

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-[2-Cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763231
2-[2-Cyano-5,5-dimethyl-3-[2-(trifluoro-lambda4-sulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 164763441
(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-[3-[Bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 167061224
2-[2-Cyano-5,5-dimethyl-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061234
2-[2-Cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061237
2-[2-Cyano-5,5-dimethyl-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061239
2-[2-Cyano-3-[4-(1,1,2,2,3,3,4,4,5,5-decafluorohexyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 165025820
(6Z)-6-(1-cyanobutylidene)-2-(4-methylpiperidin-1-yl)cyclohexene-1-carbonitrile
CID 154691706

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 164763127) is 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2F)C1.
What is the InChIKey of 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is XPKVPYSUJNGULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4/c1-17(2)7-13(12(9-19)10-20)14(11-21)15(8-17)22-6-4-3-5-16(22)18/h16H,3-8H2,1-2H3.
What are the key properties of 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 298.37 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).