3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

C20H20F3N — CID 19793261

IUPAC3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESFC(F)(F)c1ccc2c(c1)CCC1C(Cc3ccccc3)NCC21
InChIInChI=1S/C20H20F3N/c21-20(22,23)15-7-9-16-14(11-15)6-8-17-18(16)12-24-19(17)10-13-4-2-1-3-5-13/h1-5,7,9,11,17-19,24H,6,8,10,12H2
InChIKeyRXYFZUKXOWGAME-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.57
Rot. Bonds2

About 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (PubChem CID 19793261) has the molecular formula C20H20F3N and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
PubChem CID19793261
Molecular FormulaC20H20F3N
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESFC(F)(F)c1ccc2c(c1)CCC1C(Cc3ccccc3)NCC21
InChIInChI=1S/C20H20F3N/c21-20(22,23)15-7-9-16-14(11-15)6-8-17-18(16)12-24-19(17)10-13-4-2-1-3-5-13/h1-5,7,9,11,17-19,24H,6,8,10,12H2
InChIKeyRXYFZUKXOWGAME-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The IUPAC name of 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (CID 19793261) is 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.
What is the SMILES notation for 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The canonical SMILES for 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is FC(F)(F)c1ccc2c(c1)CCC1C(Cc3ccccc3)NCC21.
What is the InChIKey of 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The InChIKey is RXYFZUKXOWGAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N/c21-20(22,23)15-7-9-16-14(11-15)6-8-17-18(16)12-24-19(17)10-13-4-2-1-3-5-13/h1-5,7,9,11,17-19,24H,6,8,10,12H2.
What are the key properties of 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole has a molecular weight of 331.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 19793261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).