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

C18H20F2N4 — CID 164763231

IUPAC2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2C(F)F)C1
InChIInChI=1S/C18H20F2N4/c1-18(2)7-13(12(9-21)10-22)14(11-23)16(8-18)24-6-4-3-5-15(24)17(19)20/h15,17H,3-8H2,1-2H3
InChIKeyNIGVANPVSUXEBS-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.05
Rot. Bonds2

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

2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763231) has the molecular formula C18H20F2N4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763231
Molecular FormulaC18H20F2N4
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2C(F)F)C1
InChIInChI=1S/C18H20F2N4/c1-18(2)7-13(12(9-21)10-22)14(11-23)16(8-18)24-6-4-3-5-15(24)17(19)20/h15,17H,3-8H2,1-2H3
InChIKeyNIGVANPVSUXEBS-UHFFFAOYSA-N
XLogP4.05
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 164763231) is 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCCCC2C(F)F)C1.
What is the InChIKey of 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is NIGVANPVSUXEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4/c1-18(2)7-13(12(9-21)10-22)14(11-23)16(8-18)24-6-4-3-5-15(24)17(19)20/h15,17H,3-8H2,1-2H3.
What are the key properties of 2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 330.38 g/mol, XLogP of 4.05, 2 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-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).