1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine

C27H36F3N — CID 91506051

About 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine

1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine (PubChem CID 91506051) has the molecular formula C27H36F3N and a molecular weight of 431.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine
• PubChem CID: 91506051
• Molecular Formula: C27H36F3N
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.28
• IUPAC Name: 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine
• SMILES: C=CC(CCC=CC)C12CC1C2C1CC1C1=CC=C(CNC(C=CC)C(F)(F)F)CC1
• InChI: InChI=1S/C27H36F3N/c1-4-7-8-10-20(6-3)26-16-23(26)25(26)22-15-21(22)19-13-11-18(12-14-19)17-31-24(9-5-2)27(28,29)30/h4-7,9,11,13,20-25,31H,3,8,10,12,14-17H2,1-2H3
• InChIKey: IZGBXCQLEKMQRT-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine?

The IUPAC name of 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine (CID 91506051) is 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine.

What is the SMILES notation for 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine?

The canonical SMILES for 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine is C=CC(CCC=CC)C12CC1C2C1CC1C1=CC=C(CNC(C=CC)C(F)(F)F)CC1.

What is the InChIKey of 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine?

The InChIKey is IZGBXCQLEKMQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N/c1-4-7-8-10-20(6-3)26-16-23(26)25(26)22-15-21(22)19-13-11-18(12-14-19)17-31-24(9-5-2)27(28,29)30/h4-7,9,11,13,20-25,31H,3,8,10,12,14-17H2,1-2H3.

What are the key properties of 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine?

1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine has a molecular weight of 431.59 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[[4-[2-(1-octa-1,6-dien-3-yl-2-bicyclo[1.1.0]butanyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]methyl]pent-3-en-2-amine is sourced from PubChem (CID 91506051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).