2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C18H18F6N4 — CID 167061224

IUPAC2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N(CCC(F)(F)F)CCC(F)(F)F)C1
InChIInChI=1S/C18H18F6N4/c1-16(2)7-13(12(9-25)10-26)14(11-27)15(8-16)28(5-3-17(19,20)21)6-4-18(22,23)24/h3-8H2,1-2H3
InChIKeyJIGFLTFGHMCAIK-UHFFFAOYSA-N
MW404.36 g/mol
LogP5.13
Rot. Bonds5

About 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 167061224) has the molecular formula C18H18F6N4 and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID167061224
Molecular FormulaC18H18F6N4
Molecular Weight404.36 g/mol
Exact Mass404.14
IUPAC Name2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(=C(C#N)C#N)C(C#N)=C(N(CCC(F)(F)F)CCC(F)(F)F)C1
InChIInChI=1S/C18H18F6N4/c1-16(2)7-13(12(9-25)10-26)14(11-27)15(8-16)28(5-3-17(19,20)21)6-4-18(22,23)24/h3-8H2,1-2H3
InChIKeyJIGFLTFGHMCAIK-UHFFFAOYSA-N
XLogP5.13
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[3-[2-fluoroethyl(2,2,3,3,4,4,4-heptafluorobutyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 117878798
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-[2-Cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763231
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
2-[2-Cyano-5,5-dimethyl-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061234

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 167061224) is 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(=C(C#N)C#N)C(C#N)=C(N(CCC(F)(F)F)CCC(F)(F)F)C1.
What is the InChIKey of 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is JIGFLTFGHMCAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4/c1-16(2)7-13(12(9-25)10-26)14(11-27)15(8-16)28(5-3-17(19,20)21)6-4-18(22,23)24/h3-8H2,1-2H3.
What are the key properties of 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 404.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 167061224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).