N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine

C26H34F2N2 — CID 143722054

About N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine

N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine (PubChem CID 143722054) has the molecular formula C26H34F2N2 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine.

Molecular Properties

• Compound Name: N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine
• PubChem CID: 143722054
• Molecular Formula: C26H34F2N2
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.27
• IUPAC Name: N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine
• SMILES: C=C(NC1(C)CCCCC1)/C(CC)=N/C(=C(C)/C(F)=C\C=C/C)c1ccc(F)cc1
• InChI: InChI=1S/C26H34F2N2/c1-6-8-12-23(28)19(3)25(21-13-15-22(27)16-14-21)29-24(7-2)20(4)30-26(5)17-10-9-11-18-26/h6,8,12-16,30H,4,7,9-11,17-18H2,1-3,5H3/b8-6-,23-12+,25-19+,29-24+
• InChIKey: SOSLRUOLMLWUPN-VEZNGZKNSA-N
• XLogP: 7.66
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine?

The IUPAC name of N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine (CID 143722054) is N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine.

What is the SMILES notation for N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine?

The canonical SMILES for N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine is C=C(NC1(C)CCCCC1)/C(CC)=N/C(=C(C)/C(F)=C\C=C/C)c1ccc(F)cc1.

What is the InChIKey of N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine?

The InChIKey is SOSLRUOLMLWUPN-VEZNGZKNSA-N. The full InChI is InChI=1S/C26H34F2N2/c1-6-8-12-23(28)19(3)25(21-13-15-22(27)16-14-21)29-24(7-2)20(4)30-26(5)17-10-9-11-18-26/h6,8,12-16,30H,4,7,9-11,17-18H2,1-3,5H3/b8-6-,23-12+,25-19+,29-24+.

What are the key properties of N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine?

N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine has a molecular weight of 412.57 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1E,3E,5Z)-3-fluoro-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-1-methylcyclohexan-1-amine is sourced from PubChem (CID 143722054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).