(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C22H22F5N — CID 122675909

IUPAC(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCC(F)(c1ccc2c(c1)CC[C@@H]1NCC[C@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C22H22F5N/c1-20(24,22(25,26)27)16-5-8-18-15(12-16)4-9-19-21(18,10-11-28-19)13-14-2-6-17(23)7-3-14/h2-3,5-8,12,19,28H,4,9-11,13H2,1H3/t19-,20?,21-/m0/s1
InChIKeyXPCBOKMFFMWPMA-YSTUSHMSSA-N
MW395.42 g/mol
LogP5.36
Rot. Bonds3

About (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122675909) has the molecular formula C22H22F5N and a molecular weight of 395.42 g/mol. Its IUPAC name is (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122675909
Molecular FormulaC22H22F5N
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCC(F)(c1ccc2c(c1)CC[C@@H]1NCC[C@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C22H22F5N/c1-20(24,22(25,26)27)16-5-8-18-15(12-16)4-9-19-21(18,10-11-28-19)13-14-2-6-17(23)7-3-14/h2-3,5-8,12,19,28H,4,9-11,13H2,1H3/t19-,20?,21-/m0/s1
InChIKeyXPCBOKMFFMWPMA-YSTUSHMSSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122675909) is (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is CC(F)(c1ccc2c(c1)CC[C@@H]1NCC[C@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is XPCBOKMFFMWPMA-YSTUSHMSSA-N. The full InChI is InChI=1S/C22H22F5N/c1-20(24,22(25,26)27)16-5-8-18-15(12-16)4-9-19-21(18,10-11-28-19)13-14-2-6-17(23)7-3-14/h2-3,5-8,12,19,28H,4,9-11,13H2,1H3/t19-,20?,21-/m0/s1.
What are the key properties of (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 395.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122675909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).