(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile

C16H20FN3 — CID 164763555

IUPAC(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(N2CCCC2)=C(C#N)/C(=C(\C#N)CF)C1
InChIInChI=1S/C16H20FN3/c1-16(2)7-13(12(9-17)10-18)14(11-19)15(8-16)20-5-3-4-6-20/h3-9H2,1-2H3/b13-12-
InChIKeyDWIXTECTSYZJGF-SEYXRHQNSA-N
MW273.36 g/mol
LogP3.47
Rot. Bonds2

About (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile

(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile (PubChem CID 164763555) has the molecular formula C16H20FN3 and a molecular weight of 273.36 g/mol. Its IUPAC name is (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
PubChem CID164763555
Molecular FormulaC16H20FN3
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(N2CCCC2)=C(C#N)/C(=C(\C#N)CF)C1
InChIInChI=1S/C16H20FN3/c1-16(2)7-13(12(9-17)10-18)14(11-19)15(8-16)20-5-3-4-6-20/h3-9H2,1-2H3/b13-12-
InChIKeyDWIXTECTSYZJGF-SEYXRHQNSA-N
XLogP3.47
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Difluoromethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 154691761
2-[5,5-Dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 154691808
2-[2-Cyano-3-(2-fluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763127
2-[2-Cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763151
(6Z)-6-[cyano(fluoro)methylidene]-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763189
2-[5,5-Dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763230
2-[5,5-Dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 164763279
4,4-Dimethyl-2-pyrrolidin-1-yl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile
CID 164763449
(6Z)-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763552
2-(2-Fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile
CID 164763568
2-[3-[Bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 167061224
[5,5-Dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 21516726

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile (CID 164763555) is (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile is CC1(C)CC(N2CCCC2)=C(C#N)/C(=C(\C#N)CF)C1.
What is the InChIKey of (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
The InChIKey is DWIXTECTSYZJGF-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H20FN3/c1-16(2)7-13(12(9-17)10-18)14(11-19)15(8-16)20-5-3-4-6-20/h3-9H2,1-2H3/b13-12-.
What are the key properties of (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile?
(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile has a molecular weight of 273.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164763555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).