(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;ethane

C24H35F3N2 — CID 167506827

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;ethane

(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;ethane (PubChem CID 167506827) has the molecular formula C24H35F3N2 and a molecular weight of 408.55 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;ethane.

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;ethane
• PubChem CID: 167506827
• Molecular Formula: C24H35F3N2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.28
• 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;ethane
• 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.CC
• InChI: InChI=1S/C22H29F3N2.C2H6/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;1-2/h8,11-13,20,26H,1,3,9-10H2,2,4-7H3;1-2H3/b14-12+,16-13+,17-11+,21-18-,27-19+
• InChIKey: NJHPCLAOLCCQNN-WNRKQJRESA-N
• XLogP: 7.81
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	7.81
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;ethane?

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;ethane (CID 167506827) 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;ethane.

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;ethane?

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;ethane 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.CC.

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;ethane?

The InChIKey is NJHPCLAOLCCQNN-WNRKQJRESA-N. The full InChI is InChI=1S/C22H29F3N2.C2H6/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;1-2/h8,11-13,20,26H,1,3,9-10H2,2,4-7H3;1-2H3/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;ethane?

(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;ethane has a molecular weight of 408.55 g/mol, XLogP of 7.81, 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;ethane is sourced from PubChem (CID 167506827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).