N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine

C27H42FN — CID 135228966

IUPACN-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine
SMILESC/C=N/C=C1\CCC(C2CCC(C)(CCCC)CC2)CC(C)C2C(F)=CC=CC12
InChIInChI=1S/C27H42FN/c1-5-7-15-27(4)16-13-21(14-17-27)22-11-12-23(19-29-6-2)24-9-8-10-25(28)26(24)20(3)18-22/h6,8-10,19-22,24,26H,5,7,11-18H2,1-4H3/b23-19+,29-6+
InChIKeyGEGNJDDIAVQMPL-IBKDOIOESA-N
MW399.64 g/mol
LogP8.44
Rot. Bonds5

About N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine

N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine (PubChem CID 135228966) has the molecular formula C27H42FN and a molecular weight of 399.64 g/mol. Its IUPAC name is N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine.

Molecular Properties

Compound NameN-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine
PubChem CID135228966
Molecular FormulaC27H42FN
Molecular Weight399.64 g/mol
Exact Mass399.33
IUPAC NameN-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine
SMILESC/C=N/C=C1\CCC(C2CCC(C)(CCCC)CC2)CC(C)C2C(F)=CC=CC12
InChIInChI=1S/C27H42FN/c1-5-7-15-27(4)16-13-21(14-17-27)22-11-12-23(19-29-6-2)24-9-8-10-25(28)26(24)20(3)18-22/h6,8-10,19-22,24,26H,5,7,11-18H2,1-4H3/b23-19+,29-6+
InChIKeyGEGNJDDIAVQMPL-IBKDOIOESA-N
XLogP8.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine?
The IUPAC name of N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine (CID 135228966) is N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine.
What is the SMILES notation for N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine?
The canonical SMILES for N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine is C/C=N/C=C1\CCC(C2CCC(C)(CCCC)CC2)CC(C)C2C(F)=CC=CC12.
What is the InChIKey of N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine?
The InChIKey is GEGNJDDIAVQMPL-IBKDOIOESA-N. The full InChI is InChI=1S/C27H42FN/c1-5-7-15-27(4)16-13-21(14-17-27)22-11-12-23(19-29-6-2)24-9-8-10-25(28)26(24)20(3)18-22/h6,8-10,19-22,24,26H,5,7,11-18H2,1-4H3/b23-19+,29-6+.
What are the key properties of N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine?
N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine has a molecular weight of 399.64 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[7-(4-butyl-4-methylcyclohexyl)-4-fluoro-5-methyl-5,6,7,8,9,10a-hexahydro-4aH-benzo[8]annulen-10-ylidene]methyl]ethanimine is sourced from PubChem (CID 135228966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).