8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine

C20H21F3N4O2 — CID 166476573

About 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine

8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine (PubChem CID 166476573) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine.

Molecular Properties

• Compound Name: 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine
• PubChem CID: 166476573
• Molecular Formula: C20H21F3N4O2
• Molecular Weight: 406.41 g/mol
• Exact Mass: 406.16
• IUPAC Name: 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine
• SMILES: COc1cc2ncc[nH][nH]c(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC
• InChI: InChI=1S/C20H21F3N4O2/c1-12(13-5-4-6-14(9-13)20(21,22)23)26-19-15-10-17(28-2)18(29-3)11-16(15)24-7-8-25-27-19/h4-12,25-27H,1-3H3/b8-7-,19-15-,24-16-/t12-/m1/s1
• InChIKey: GSABQIGYWROHPT-ZOLBDJROSA-N
• XLogP: 5.22
• TPSA: 74.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.41
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine?

The IUPAC name of 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine (CID 166476573) is 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine.

What is the SMILES notation for 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine?

The canonical SMILES for 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine is COc1cc2ncc[nH][nH]c(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC.

What is the InChIKey of 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine?

The InChIKey is GSABQIGYWROHPT-ZOLBDJROSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12(13-5-4-6-14(9-13)20(21,22)23)26-19-15-10-17(28-2)18(29-3)11-16(15)24-7-8-25-27-19/h4-12,25-27H,1-3H3/b8-7-,19-15-,24-16-/t12-/m1/s1.

What are the key properties of 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine?

8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine has a molecular weight of 406.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine is sourced from PubChem (CID 166476573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).