3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C22H24F3N — CID 19793208

IUPAC3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCN1CC2c3ccc(C(F)(F)F)cc3CCC2C1Cc1ccccc1
InChIInChI=1S/C22H24F3N/c1-2-26-14-20-18-11-9-17(22(23,24)25)13-16(18)8-10-19(20)21(26)12-15-6-4-3-5-7-15/h3-7,9,11,13,19-21H,2,8,10,12,14H2,1H3
InChIKeyXJNCPZCHLYCKBU-UHFFFAOYSA-N
MW359.44 g/mol
LogP5.30
Rot. Bonds3

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

3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 19793208) has the molecular formula C22H24F3N and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID19793208
Molecular FormulaC22H24F3N
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCN1CC2c3ccc(C(F)(F)F)cc3CCC2C1Cc1ccccc1
InChIInChI=1S/C22H24F3N/c1-2-26-14-20-18-11-9-17(22(23,24)25)13-16(18)8-10-19(20)21(26)12-15-6-4-3-5-7-15/h3-7,9,11,13,19-21H,2,8,10,12,14H2,1H3
InChIKeyXJNCPZCHLYCKBU-UHFFFAOYSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[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-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 19793208) is 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CCN1CC2c3ccc(C(F)(F)F)cc3CCC2C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is XJNCPZCHLYCKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N/c1-2-26-14-20-18-11-9-17(22(23,24)25)13-16(18)8-10-19(20)21(26)12-15-6-4-3-5-7-15/h3-7,9,11,13,19-21H,2,8,10,12,14H2,1H3.
What are the key properties of 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 359.44 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 19793208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).