3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile

C23H26F3N3 — CID 166977118

IUPAC3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile
SMILESC=N/C(=C\C=C(/C)C(F)(F)F)C12CCC(CNc3cccc(C#N)c3)(CC1)CC2
InChIInChI=1S/C23H26F3N3/c1-17(23(24,25)26)6-7-20(28-2)22-11-8-21(9-12-22,10-13-22)16-29-19-5-3-4-18(14-19)15-27/h3-7,14,29H,2,8-13,16H2,1H3/b17-6+,20-7-
InChIKeyUCAUDEBELDCODP-XZCVQJPOSA-N
MW401.48 g/mol
LogP6.40
Rot. Bonds6

About 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile

3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile (PubChem CID 166977118) has the molecular formula C23H26F3N3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile
PubChem CID166977118
Molecular FormulaC23H26F3N3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile
SMILESC=N/C(=C\C=C(/C)C(F)(F)F)C12CCC(CNc3cccc(C#N)c3)(CC1)CC2
InChIInChI=1S/C23H26F3N3/c1-17(23(24,25)26)6-7-20(28-2)22-11-8-21(9-12-22,10-13-22)16-29-19-5-3-4-18(14-19)15-27/h3-7,14,29H,2,8-13,16H2,1H3/b17-6+,20-7-
InChIKeyUCAUDEBELDCODP-XZCVQJPOSA-N
XLogP6.40
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile?
The IUPAC name of 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile (CID 166977118) is 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile.
What is the SMILES notation for 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile?
The canonical SMILES for 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile is C=N/C(=C\C=C(/C)C(F)(F)F)C12CCC(CNc3cccc(C#N)c3)(CC1)CC2.
What is the InChIKey of 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile?
The InChIKey is UCAUDEBELDCODP-XZCVQJPOSA-N. The full InChI is InChI=1S/C23H26F3N3/c1-17(23(24,25)26)6-7-20(28-2)22-11-8-21(9-12-22,10-13-22)16-29-19-5-3-4-18(14-19)15-27/h3-7,14,29H,2,8-13,16H2,1H3/b17-6+,20-7-.
What are the key properties of 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile?
3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile has a molecular weight of 401.48 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1Z,3E)-5,5,5-trifluoro-4-methyl-1-(methylideneamino)penta-1,3-dienyl]-1-bicyclo[2.2.2]octanyl]methylamino]benzonitrile is sourced from PubChem (CID 166977118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).