2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile

C17H18F5N3 — CID 164763230

IUPAC2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C(F)(F)C(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C17H18F5N3/c1-15(2)7-12(11(9-23)10-24)14(16(18,19)17(20,21)22)13(8-15)25-5-3-4-6-25/h3-8H2,1-2H3
InChIKeyXJGTZPKAFKBGET-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.70
Rot. Bonds2

About 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763230) has the molecular formula C17H18F5N3 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763230
Molecular FormulaC17H18F5N3
Molecular Weight359.34 g/mol
Exact Mass359.14
IUPAC Name2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C(F)(F)C(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C17H18F5N3/c1-15(2)7-12(11(9-23)10-24)14(16(18,19)17(20,21)22)13(8-15)25-5-3-4-6-25/h3-8H2,1-2H3
InChIKeyXJGTZPKAFKBGET-UHFFFAOYSA-N
XLogP4.70
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile (CID 164763230) is 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C(F)(F)C(F)(F)F)=C(N2CCCC2)C1.
What is the InChIKey of 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is XJGTZPKAFKBGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3/c1-15(2)7-12(11(9-23)10-24)14(16(18,19)17(20,21)22)13(8-15)25-5-3-4-6-25/h3-8H2,1-2H3.
What are the key properties of 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 359.34 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).