(E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine

C22H29F3N2 — CID 167506828

About (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine

(E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine (PubChem CID 167506828) has the molecular formula C22H29F3N2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine.

Molecular Properties

• Compound Name: (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine
• PubChem CID: 167506828
• Molecular Formula: C22H29F3N2
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.23
• IUPAC Name: (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine
• SMILES: C=CN/C(C)=C/C(=C)/C(C)=N/C=C(C)/C(C)=C/C(=C(\C)C1CC1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N2/c1-8-26-17(5)11-15(3)19(7)27-13-16(4)14(2)12-21(22(23,24)25)18(6)20-9-10-20/h8,11-13,20,26H,1,3,9-10H2,2,4-7H3/b14-12+,16-13+,17-11+,21-18-,27-19+
• InChIKey: ZWMVWKNTMGFLAN-FHFGDKEOSA-N
• XLogP: 6.78
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	6.78
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 (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine?

The IUPAC name of (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine (CID 167506828) is (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine.

What is the SMILES notation for (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine?

The canonical SMILES for (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine is C=CN/C(C)=C/C(=C)/C(C)=N/C=C(C)/C(C)=C/C(=C(\C)C1CC1)C(F)(F)F.

What is the InChIKey of (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine?

The InChIKey is ZWMVWKNTMGFLAN-FHFGDKEOSA-N. The full InChI is InChI=1S/C22H29F3N2/c1-8-26-17(5)11-15(3)19(7)27-13-16(4)14(2)12-21(22(23,24)25)18(6)20-9-10-20/h8,11-13,20,26H,1,3,9-10H2,2,4-7H3/b14-12+,16-13+,17-11+,21-18-,27-19+.

What are the key properties of (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine?

(E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine has a molecular weight of 378.48 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(1E,3E,5Z)-6-cyclopropyl-2,3-dimethyl-5-(trifluoromethyl)hepta-1,3,5-trienyl]imino-N-ethenyl-4-methylidenehex-2-en-2-amine is sourced from PubChem (CID 167506828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).