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

C16H18F3N3S — CID 164763279

IUPAC2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(SC(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C16H18F3N3S/c1-15(2)7-12(11(9-20)10-21)14(23-16(17,18)19)13(8-15)22-5-3-4-6-22/h3-8H2,1-2H3
InChIKeyJBTHZUBOSHZEKQ-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.71
Rot. Bonds2

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

2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 164763279) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID164763279
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(SC(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C16H18F3N3S/c1-15(2)7-12(11(9-20)10-21)14(23-16(17,18)19)13(8-15)22-5-3-4-6-22/h3-8H2,1-2H3
InChIKeyJBTHZUBOSHZEKQ-UHFFFAOYSA-N
XLogP4.71
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.71
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-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 164763279) is 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(SC(F)(F)F)=C(N2CCCC2)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is JBTHZUBOSHZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-15(2)7-12(11(9-20)10-21)14(23-16(17,18)19)13(8-15)22-5-3-4-6-22/h3-8H2,1-2H3.
What are the key properties of 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 341.40 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 164763279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).