2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile

C18H19F3N4S — CID 167061237

IUPAC2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(SC(F)(F)F)CC2)C1
InChIInChI=1S/C18H19F3N4S/c1-17(2)7-14(12(9-22)10-23)15(11-24)16(8-17)25-5-3-13(4-6-25)26-18(19,20)21/h13H,3-8H2,1-2H3
InChIKeyMVNXCUXOQCPSII-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.65
Rot. Bonds2

About 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 167061237) has the molecular formula C18H19F3N4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID167061237
Molecular FormulaC18H19F3N4S
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC Name2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(SC(F)(F)F)CC2)C1
InChIInChI=1S/C18H19F3N4S/c1-17(2)7-14(12(9-22)10-23)15(11-24)16(8-17)25-5-3-13(4-6-25)26-18(19,20)21/h13H,3-8H2,1-2H3
InChIKeyMVNXCUXOQCPSII-UHFFFAOYSA-N
XLogP4.65
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 167061237) is 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(SC(F)(F)F)CC2)C1.
What is the InChIKey of 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is MVNXCUXOQCPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S/c1-17(2)7-14(12(9-22)10-23)15(11-24)16(8-17)25-5-3-13(4-6-25)26-18(19,20)21/h13H,3-8H2,1-2H3.
What are the key properties of 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 380.44 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 167061237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).