(3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C66H69F12N3 — CID 158101934

About (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

(3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 158101934) has the molecular formula C66H69F12N3 and a molecular weight of 1132.27 g/mol. Its IUPAC name is (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

• Compound Name: (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
• PubChem CID: 158101934
• Molecular Formula: C66H69F12N3
• Molecular Weight: 1132.27 g/mol
• Exact Mass: 1131.53
• IUPAC Name: (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
• SMILES: CC(F)(c1ccc2c(c1)CCC1NCCC21Cc1ccccc1)C(F)(F)F.CC(F)(c1ccc2c(c1)CC[C@@H]1NCC[C@]21Cc1ccccc1)C(F)(F)F.CC(F)(c1ccc2c(c1)CC[C@H]1NCC[C@@]21Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/3C22H23F4N/c3*1-20(23,22(24,25)26)17-8-9-18-16(13-17)7-10-19-21(18,11-12-27-19)14-15-5-3-2-4-6-15/h3*2-6,8-9,13,19,27H,7,10-12,14H2,1H3/t2*19-,20?,21-;/m10./s1
• InChIKey: FPJFZLIVMVWRAA-MCHATWBDSA-N
• XLogP: 15.67
• TPSA: 36.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.27
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?

The IUPAC name of (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 158101934) is (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

What is the SMILES notation for (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?

The canonical SMILES for (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is CC(F)(c1ccc2c(c1)CCC1NCCC21Cc1ccccc1)C(F)(F)F.CC(F)(c1ccc2c(c1)CC[C@@H]1NCC[C@]21Cc1ccccc1)C(F)(F)F.CC(F)(c1ccc2c(c1)CC[C@H]1NCC[C@@]21Cc1ccccc1)C(F)(F)F.

What is the InChIKey of (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?

The InChIKey is FPJFZLIVMVWRAA-MCHATWBDSA-N. The full InChI is InChI=1S/3C22H23F4N/c3*1-20(23,22(24,25)26)17-8-9-18-16(13-17)7-10-19-21(18,11-12-27-19)14-15-5-3-2-4-6-15/h3*2-6,8-9,13,19,27H,7,10-12,14H2,1H3/t2*19-,20?,21-;/m10./s1.

What are the key properties of (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?

(3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 1132.27 g/mol, XLogP of 15.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9bR)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;(3aR,9bS)-9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 158101934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).