N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine

C₁₂H₁₄F₃N — CID 123191642

About N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine

N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine (PubChem CID 123191642) has the molecular formula C₁₂H₁₄F₃N and a molecular weight of 229.24 g/mol. Its IUPAC name is N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

• Compound Name: N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
• PubChem CID: 123191642
• Molecular Formula: C₁₂H₁₄F₃N
• Molecular Weight: 229.24 g/mol
• Exact Mass: 229.11
• IUPAC Name: N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
• SMILES: C=CN(CC(F)(F)F)C1=CC=CCC=C1C
• InChI: InChI=1S/C12H14F3N/c1-3-16(9-12(13,14)15)11-8-6-4-5-7-10(11)2/h3-4,6-8H,1,5,9H2,2H3
• InChIKey: QAXHHQKYVFHLAA-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.24
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine?

The IUPAC name of N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine (CID 123191642) is N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine.

What is the SMILES notation for N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine?

The canonical SMILES for N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine is C=CN(CC(F)(F)F)C1=CC=CCC=C1C.

What is the InChIKey of N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine?

The InChIKey is QAXHHQKYVFHLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-3-16(9-12(13,14)15)11-8-6-4-5-7-10(11)2/h3-4,6-8H,1,5,9H2,2H3.

What are the key properties of N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine?

N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine has a molecular weight of 229.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 123191642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123191642 — identifiers, structure, computed properties (public domain)

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