(6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile

C27H34F3N5 — CID 167061592

IUPAC(6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(/F)C#N)CC(C)(C)C2)=C(C#N)C(=C(F)F)C1
InChIInChI=1S/C27H34F3N5/c1-26(2)11-18(22(28)17-33)20(15-31)23(13-26)34-9-7-5-6-8-10-35-24-14-27(3,4)12-19(25(29)30)21(24)16-32/h34-35H,5-14H2,1-4H3/b22-18+
InChIKeyGTCPKVZACBTPAH-RELWKKBWSA-N
MW485.60 g/mol
LogP6.82
Rot. Bonds9

About (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile

(6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 167061592) has the molecular formula C27H34F3N5 and a molecular weight of 485.60 g/mol. Its IUPAC name is (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID167061592
Molecular FormulaC27H34F3N5
Molecular Weight485.60 g/mol
Exact Mass485.28
IUPAC Name(6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(/F)C#N)CC(C)(C)C2)=C(C#N)C(=C(F)F)C1
InChIInChI=1S/C27H34F3N5/c1-26(2)11-18(22(28)17-33)20(15-31)23(13-26)34-9-7-5-6-8-10-35-24-14-27(3,4)12-19(25(29)30)21(24)16-32/h34-35H,5-14H2,1-4H3/b22-18+
InChIKeyGTCPKVZACBTPAH-RELWKKBWSA-N
XLogP6.82
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile with MolForge

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Related Compounds

2-[2-Cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154691721
2-[2-Cyano-3-(4,4-difluoropiperidin-1-yl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763151
2-[2-Cyano-3-[2-(difluoromethyl)piperidin-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763231
2-[3-[Bis(3,3,3-trifluoropropyl)amino]-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 167061224
2-[2-Cyano-5,5-dimethyl-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061239
2-[2-Cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061335
2-[2-Cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
CID 167061352
2-[2-Cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061356
(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
CID 167061587
(6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
CID 167061588
(6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
CID 167061589
2-[3-[6-[[3-(Dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 167061714

Frequently Asked Questions

What is the IUPAC name of (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile (CID 167061592) is (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile is CC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(/F)C#N)CC(C)(C)C2)=C(C#N)C(=C(F)F)C1.
What is the InChIKey of (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is GTCPKVZACBTPAH-RELWKKBWSA-N. The full InChI is InChI=1S/C27H34F3N5/c1-26(2)11-18(22(28)17-33)20(15-31)23(13-26)34-9-7-5-6-8-10-35-24-14-27(3,4)12-19(25(29)30)21(24)16-32/h34-35H,5-14H2,1-4H3/b22-18+.
What are the key properties of (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 485.60 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[6-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 167061592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).