2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile

C31H41F6N3 — CID 164996478

IUPAC2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile
SMILESC/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)C(=C(C(F)F)C(F)F)CC(C)(C)C2)=C1C#N)C(F)F
InChIInChI=1S/C31H41F6N3/c1-19(27(32)33)21-14-31(4,5)16-25(24(21)18-39)40-12-10-8-6-7-9-11-20-13-30(2,3)15-22(23(20)17-38)26(28(34)35)29(36)37/h27-29,40H,6-16H2,1-5H3/b21-19-
InChIKeyLDZBSJSJXULXOY-VZCXRCSSSA-N
MW569.68 g/mol
LogP9.56
Rot. Bonds12

About 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile

2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile (PubChem CID 164996478) has the molecular formula C31H41F6N3 and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile
PubChem CID164996478
Molecular FormulaC31H41F6N3
Molecular Weight569.68 g/mol
Exact Mass569.32
IUPAC Name2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile
SMILESC/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)C(=C(C(F)F)C(F)F)CC(C)(C)C2)=C1C#N)C(F)F
InChIInChI=1S/C31H41F6N3/c1-19(27(32)33)21-14-31(4,5)16-25(24(21)18-39)40-12-10-8-6-7-9-11-20-13-30(2,3)15-22(23(20)17-38)26(28(34)35)29(36)37/h27-29,40H,6-16H2,1-5H3/b21-19-
InChIKeyLDZBSJSJXULXOY-VZCXRCSSSA-N
XLogP9.56
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile?
The IUPAC name of 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile (CID 164996478) is 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile.
What is the SMILES notation for 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile?
The canonical SMILES for 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile is C/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)C(=C(C(F)F)C(F)F)CC(C)(C)C2)=C1C#N)C(F)F.
What is the InChIKey of 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile?
The InChIKey is LDZBSJSJXULXOY-VZCXRCSSSA-N. The full InChI is InChI=1S/C31H41F6N3/c1-19(27(32)33)21-14-31(4,5)16-25(24(21)18-39)40-12-10-8-6-7-9-11-20-13-30(2,3)15-22(23(20)17-38)26(28(34)35)29(36)37/h27-29,40H,6-16H2,1-5H3/b21-19-.
What are the key properties of 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile?
2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile has a molecular weight of 569.68 g/mol, XLogP of 9.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethyl-6-(1,1,3,3-tetrafluoropropan-2-ylidene)cyclohexene-1-carbonitrile is sourced from PubChem (CID 164996478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).