2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C17H18F2N4 — CID 164763151

IUPAC2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(F)(F)CC2)C1
InChIInChI=1S/C17H18F2N4/c1-16(2)7-13(12(9-20)10-21)14(11-22)15(8-16)23-5-3-17(18,19)4-6-23/h3-8H2,1-2H3
InChIKeyFXWDGEOAPSFCMI-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.66
Rot. Bonds1

About 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763151) has the molecular formula C17H18F2N4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763151
Molecular FormulaC17H18F2N4
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(F)(F)CC2)C1
InChIInChI=1S/C17H18F2N4/c1-16(2)7-13(12(9-20)10-21)14(11-22)15(8-16)23-5-3-17(18,19)4-6-23/h3-8H2,1-2H3
InChIKeyFXWDGEOAPSFCMI-UHFFFAOYSA-N
XLogP3.66
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.66
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-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 164763151) is 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N2CCC(F)(F)CC2)C1.
What is the InChIKey of 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is FXWDGEOAPSFCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4/c1-16(2)7-13(12(9-20)10-21)14(11-22)15(8-16)23-5-3-17(18,19)4-6-23/h3-8H2,1-2H3.
What are the key properties of 2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 316.36 g/mol, XLogP of 3.66, 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-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).