(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline

C37H38Cl2F6N8O — CID 157070963

About (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline

(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline (PubChem CID 157070963) has the molecular formula C37H38Cl2F6N8O and a molecular weight of 795.66 g/mol. Its IUPAC name is (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

• Compound Name: (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline
• PubChem CID: 157070963
• Molecular Formula: C37H38Cl2F6N8O
• Molecular Weight: 795.66 g/mol
• Exact Mass: 794.24
• IUPAC Name: (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline
• SMILES: Clc1ccc2c(n1)N[C@H]1CCN2C1.Nc1ccccc1CCC(F)(F)F.O=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C19H18ClF3N4O.C9H10ClN3.C9H10F3N/c20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6;10-9(11,12)6-5-7-3-1-2-4-8(7)13/h1-6,13H,7-11H2,(H,24,28);1-2,6H,3-5H2,(H,11,12);1-4H,5-6,13H2/t13-;6-;/m00./s1
• InChIKey: ACKQNGZQALUPCW-YRJIMHMGSA-N
• XLogP: 9.36
• TPSA: 102.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.66
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline?

The IUPAC name of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline (CID 157070963) is (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline.

What is the SMILES notation for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline?

The canonical SMILES for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline is Clc1ccc2c(n1)N[C@H]1CCN2C1.Nc1ccccc1CCC(F)(F)F.O=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline?

The InChIKey is ACKQNGZQALUPCW-YRJIMHMGSA-N. The full InChI is InChI=1S/C19H18ClF3N4O.C9H10ClN3.C9H10F3N/c20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23;10-8-2-1-7-9(12-8)11-6-3-4-13(7)5-6;10-9(11,12)6-5-7-3-1-2-4-8(7)13/h1-6,13H,7-11H2,(H,24,28);1-2,6H,3-5H2,(H,11,12);1-4H,5-6,13H2/t13-;6-;/m00./s1.

What are the key properties of (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline?

(9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline has a molecular weight of 795.66 g/mol, XLogP of 9.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 157070963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).