N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine

C22H31F3N2 — CID 175619137

About N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine

N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine (PubChem CID 175619137) has the molecular formula C22H31F3N2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine.

Molecular Properties

• Compound Name: N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine
• PubChem CID: 175619137
• Molecular Formula: C22H31F3N2
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.24
• IUPAC Name: N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine
• SMILES: C=C(NC)C1=CCC(C)(CNCC2CC23C=CCC(C)C3)C(C(F)(F)F)=C1
• InChI: InChI=1S/C22H31F3N2/c1-15-6-5-8-21(11-15)12-18(21)13-27-14-20(3)9-7-17(16(2)26-4)10-19(20)22(23,24)25/h5,7-8,10,15,18,26-27H,2,6,9,11-14H2,1,3-4H3
• InChIKey: OGDRAAQEXNOSNV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine?

The IUPAC name of N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine (CID 175619137) is N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine.

What is the SMILES notation for N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine?

The canonical SMILES for N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine is C=C(NC)C1=CCC(C)(CNCC2CC23C=CCC(C)C3)C(C(F)(F)F)=C1.

What is the InChIKey of N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine?

The InChIKey is OGDRAAQEXNOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2/c1-15-6-5-8-21(11-15)12-18(21)13-27-14-20(3)9-7-17(16(2)26-4)10-19(20)22(23,24)25/h5,7-8,10,15,18,26-27H,2,6,9,11-14H2,1,3-4H3.

What are the key properties of N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine?

N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine has a molecular weight of 380.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[4-methyl-4-[[(5-methylspiro[2.5]oct-7-en-2-yl)methylamino]methyl]-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenamine is sourced from PubChem (CID 175619137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).