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

C21H22F3N — CID 19793196

IUPAC3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCN1CC2c3ccc(C(F)(F)F)cc3CCC2C1Cc1ccccc1
InChIInChI=1S/C21H22F3N/c1-25-13-19-17-10-8-16(21(22,23)24)12-15(17)7-9-18(19)20(25)11-14-5-3-2-4-6-14/h2-6,8,10,12,18-20H,7,9,11,13H2,1H3
InChIKeyWEZGMFKFTBKOLJ-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.91
Rot. Bonds2

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

3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 19793196) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID19793196
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCN1CC2c3ccc(C(F)(F)F)cc3CCC2C1Cc1ccccc1
InChIInChI=1S/C21H22F3N/c1-25-13-19-17-10-8-16(21(22,23)24)12-15(17)7-9-18(19)20(25)11-14-5-3-2-4-6-14/h2-6,8,10,12,18-20H,7,9,11,13H2,1H3
InChIKeyWEZGMFKFTBKOLJ-UHFFFAOYSA-N
XLogP4.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 19793196) is 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CN1CC2c3ccc(C(F)(F)F)cc3CCC2C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is WEZGMFKFTBKOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N/c1-25-13-19-17-10-8-16(21(22,23)24)12-15(17)7-9-18(19)20(25)11-14-5-3-2-4-6-14/h2-6,8,10,12,18-20H,7,9,11,13H2,1H3.
What are the key properties of 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 345.41 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 19793196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).