2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile

C15H18FN3 — CID 164763568

IUPAC2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(F)=C(N2CCCC2)C1
InChIInChI=1S/C15H18FN3/c1-15(2)7-12(11(9-17)10-18)14(16)13(8-15)19-5-3-4-6-19/h3-8H2,1-2H3
InChIKeyWNRZXPOXXAGRQN-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.43
Rot. Bonds1

About 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile

2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile (PubChem CID 164763568) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile
PubChem CID164763568
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(F)=C(N2CCCC2)C1
InChIInChI=1S/C15H18FN3/c1-15(2)7-12(11(9-17)10-18)14(16)13(8-15)19-5-3-4-6-19/h3-8H2,1-2H3
InChIKeyWNRZXPOXXAGRQN-UHFFFAOYSA-N
XLogP3.43
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.43
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

(2Z)-2-[3-[bis(2-fluoroethyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 117878801
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
(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
(6E)-6-(1-cyano-2-fluoroethylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763555
[5,5-Dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 21516726
2-[3-(Diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 58175149
2-[3-[Ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 143889896

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile (CID 164763568) is 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(F)=C(N2CCCC2)C1.
What is the InChIKey of 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile?
The InChIKey is WNRZXPOXXAGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-15(2)7-12(11(9-17)10-18)14(16)13(8-15)19-5-3-4-6-19/h3-8H2,1-2H3.
What are the key properties of 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile?
2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile has a molecular weight of 259.33 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)propanedinitrile is sourced from PubChem (CID 164763568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).