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

C23H22F10N4 — CID 165025820

IUPAC2-[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
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)CC2)C1
InChIInChI=1S/C23H22F10N4/c1-18(2)8-15(13(10-34)11-35)16(12-36)17(9-18)37-6-4-14(5-7-37)20(26,27)22(30,31)23(32,33)21(28,29)19(3,24)25/h14H,4-9H2,1-3H3
InChIKeyQWPXYYFDQGOKAA-UHFFFAOYSA-N
MW544.44 g/mol
LogP6.84
Rot. Bonds6

About 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

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 (PubChem CID 165025820) has the molecular formula C23H22F10N4 and a molecular weight of 544.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID165025820
Molecular FormulaC23H22F10N4
Molecular Weight544.44 g/mol
Exact Mass544.17
IUPAC Name2-[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
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)CC2)C1
InChIInChI=1S/C23H22F10N4/c1-18(2)8-15(13(10-34)11-35)16(12-36)17(9-18)37-6-4-14(5-7-37)20(26,27)22(30,31)23(32,33)21(28,29)19(3,24)25/h14H,4-9H2,1-3H3
InChIKeyQWPXYYFDQGOKAA-UHFFFAOYSA-N
XLogP6.84
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4,4-Dimethyl-2-pyrrolidin-1-yl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile
CID 164763449
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-(trifluoromethyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061239
(6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile
CID 164996476
(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
CID 164996477
2-[2-Cyano-5,5-dimethyl-3-(4-methylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 154691803
2-[2-Cyano-5,5-dimethyl-3-(3,4,5-trimethylpiperidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 164763104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)CC2)C1.
What is the InChIKey of 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?
The InChIKey is QWPXYYFDQGOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F10N4/c1-18(2)8-15(13(10-34)11-35)16(12-36)17(9-18)37-6-4-14(5-7-37)20(26,27)22(30,31)23(32,33)21(28,29)19(3,24)25/h14H,4-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 544.44 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165025820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).