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

C22H24F3N — CID 19793177

IUPAC2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCc1cccc(CC2C3CCc4cc(C(F)(F)F)ccc4C3CN2C)c1
InChIInChI=1S/C22H24F3N/c1-14-4-3-5-15(10-14)11-21-19-8-6-16-12-17(22(23,24)25)7-9-18(16)20(19)13-26(21)2/h3-5,7,9-10,12,19-21H,6,8,11,13H2,1-2H3
InChIKeyXAIKGPCJPYSIPO-UHFFFAOYSA-N
MW359.44 g/mol
LogP5.22
Rot. Bonds2

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

2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 19793177) has the molecular formula C22H24F3N and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID19793177
Molecular FormulaC22H24F3N
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCc1cccc(CC2C3CCc4cc(C(F)(F)F)ccc4C3CN2C)c1
InChIInChI=1S/C22H24F3N/c1-14-4-3-5-15(10-14)11-21-19-8-6-16-12-17(22(23,24)25)7-9-18(16)20(19)13-26(21)2/h3-5,7,9-10,12,19-21H,6,8,11,13H2,1-2H3
InChIKeyXAIKGPCJPYSIPO-UHFFFAOYSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 19793177) is 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is Cc1cccc(CC2C3CCc4cc(C(F)(F)F)ccc4C3CN2C)c1.
What is the InChIKey of 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is XAIKGPCJPYSIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N/c1-14-4-3-5-15(10-14)11-21-19-8-6-16-12-17(22(23,24)25)7-9-18(16)20(19)13-26(21)2/h3-5,7,9-10,12,19-21H,6,8,11,13H2,1-2H3.
What are the key properties of 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 359.44 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 19793177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).