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

C23H19F13N4 — CID 167061234

IUPAC2-[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
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(F)(F)C(F)(F)F)CC2)C1
InChIInChI=1S/C23H19F13N4/c1-17(2)7-14(12(9-37)10-38)15(11-39)16(8-17)40-5-3-13(4-6-40)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h13H,3-8H2,1-2H3
InChIKeyLCVFRCSNUWVRAV-UHFFFAOYSA-N
MW598.41 g/mol
LogP7.38
Rot. Bonds6

About 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

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 (PubChem CID 167061234) has the molecular formula C23H19F13N4 and a molecular weight of 598.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167061234
Molecular FormulaC23H19F13N4
Molecular Weight598.41 g/mol
Exact Mass598.14
IUPAC Name2-[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
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(F)(F)C(F)(F)F)CC2)C1
InChIInChI=1S/C23H19F13N4/c1-17(2)7-14(12(9-37)10-38)15(11-39)16(8-17)40-5-3-13(4-6-40)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h13H,3-8H2,1-2H3
InChIKeyLCVFRCSNUWVRAV-UHFFFAOYSA-N
XLogP7.38
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.41
LogP ≤ 57.38
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(F)(F)C(F)(F)F)CC2)C1.
What is the InChIKey of 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?
The InChIKey is LCVFRCSNUWVRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F13N4/c1-17(2)7-14(12(9-37)10-38)15(11-39)16(8-17)40-5-3-13(4-6-40)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h13H,3-8H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 598.41 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167061234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).