(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile

C31H38F6N4 — CID 164996477

IUPAC(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESC/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)(F)F)CC(C)(C)C2)=C1C#N)C(F)(F)F
InChIInChI=1S/C31H38F6N4/c1-20(30(32,33)34)22-14-29(4,5)16-27(25(22)18-39)41-12-10-8-6-7-9-11-21-13-28(2,3)15-23(24(21)17-38)26(19-40)31(35,36)37/h41H,6-16H2,1-5H3/b22-20-,26-23+
InChIKeyWKMRLCNTNQJGDF-KRWISNKQSA-N
MW580.66 g/mol
LogP9.42
Rot. Bonds9

About (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile

(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 164996477) has the molecular formula C31H38F6N4 and a molecular weight of 580.66 g/mol. Its IUPAC name is (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID164996477
Molecular FormulaC31H38F6N4
Molecular Weight580.66 g/mol
Exact Mass580.30
IUPAC Name(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESC/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)(F)F)CC(C)(C)C2)=C1C#N)C(F)(F)F
InChIInChI=1S/C31H38F6N4/c1-20(30(32,33)34)22-14-29(4,5)16-27(25(22)18-39)41-12-10-8-6-7-9-11-21-13-28(2,3)15-23(24(21)17-38)26(19-40)31(35,36)37/h41H,6-16H2,1-5H3/b22-20-,26-23+
InChIKeyWKMRLCNTNQJGDF-KRWISNKQSA-N
XLogP9.42
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 59.42
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-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile (CID 164996477) is (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile is C/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)(F)F)CC(C)(C)C2)=C1C#N)C(F)(F)F.
What is the InChIKey of (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is WKMRLCNTNQJGDF-KRWISNKQSA-N. The full InChI is InChI=1S/C31H38F6N4/c1-20(30(32,33)34)22-14-29(4,5)16-27(25(22)18-39)41-12-10-8-6-7-9-11-21-13-28(2,3)15-23(24(21)17-38)26(19-40)31(35,36)37/h41H,6-16H2,1-5H3/b22-20-,26-23+.
What are the key properties of (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 580.66 g/mol, XLogP of 9.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[7-[[(3Z)-2-cyano-5,5-dimethyl-3-(1,1,1-trifluoropropan-2-ylidene)cyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164996477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).