8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine

C21H22F3NO2 — CID 69335717

About 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine

8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine (PubChem CID 69335717) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine.

Molecular Properties

• Compound Name: 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine
• PubChem CID: 69335717
• Molecular Formula: C21H22F3NO2
• Molecular Weight: 377.41 g/mol
• Exact Mass: 377.16
• IUPAC Name: 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine
• SMILES: CC1Cc2cc(C3CC3)ccc2N(c2cccc(OC(F)(F)F)c2)CCO1
• InChI: InChI=1S/C21H22F3NO2/c1-14-11-17-12-16(15-5-6-15)7-8-20(17)25(9-10-26-14)18-3-2-4-19(13-18)27-21(22,23)24/h2-4,7-8,12-15H,5-6,9-11H2,1H3
• InChIKey: QHARVTXOIDLAHJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.41
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine?

The IUPAC name of 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine (CID 69335717) is 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine.

What is the SMILES notation for 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine?

The canonical SMILES for 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine is CC1Cc2cc(C3CC3)ccc2N(c2cccc(OC(F)(F)F)c2)CCO1.

What is the InChIKey of 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine?

The InChIKey is QHARVTXOIDLAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-14-11-17-12-16(15-5-6-15)7-8-20(17)25(9-10-26-14)18-3-2-4-19(13-18)27-21(22,23)24/h2-4,7-8,12-15H,5-6,9-11H2,1H3.

What are the key properties of 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine?

8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine has a molecular weight of 377.41 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]-2,3,5,6-tetrahydro-4,1-benzoxazocine is sourced from PubChem (CID 69335717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).