(6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile

C28H35F3N4 — CID 164996472

IUPAC(6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCCC2=C(C#N)/C(=C(/F)C#N)CC(C)(C)C2)=C(C#N)C(=C(F)F)C1
InChIInChI=1S/C28H35F3N4/c1-27(2)12-19(22(16-32)20(13-27)24(29)18-34)10-8-6-5-7-9-11-35-25-15-28(3,4)14-21(26(30)31)23(25)17-33/h35H,5-15H2,1-4H3/b24-20+
InChIKeyPBOGLTNIWXQESB-HIXSDJFHSA-N
MW484.61 g/mol
LogP8.05
Rot. Bonds9

About (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile

(6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 164996472) has the molecular formula C28H35F3N4 and a molecular weight of 484.61 g/mol. Its IUPAC name is (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID164996472
Molecular FormulaC28H35F3N4
Molecular Weight484.61 g/mol
Exact Mass484.28
IUPAC Name(6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCCC2=C(C#N)/C(=C(/F)C#N)CC(C)(C)C2)=C(C#N)C(=C(F)F)C1
InChIInChI=1S/C28H35F3N4/c1-27(2)12-19(22(16-32)20(13-27)24(29)18-34)10-8-6-5-7-9-11-35-25-15-28(3,4)14-21(26(30)31)23(25)17-33/h35H,5-15H2,1-4H3/b24-20+
InChIKeyPBOGLTNIWXQESB-HIXSDJFHSA-N
XLogP8.05
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile (CID 164996472) is (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile is CC1(C)CC(NCCCCCCCC2=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-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is PBOGLTNIWXQESB-HIXSDJFHSA-N. The full InChI is InChI=1S/C28H35F3N4/c1-27(2)12-19(22(16-32)20(13-27)24(29)18-34)10-8-6-5-7-9-11-35-25-15-28(3,4)14-21(26(30)31)23(25)17-33/h35H,5-15H2,1-4H3/b24-20+.
What are the key properties of (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 484.61 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[7-[[2-cyano-3-(difluoromethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-[cyano(fluoro)methylidene]-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164996472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).