2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C22H25ClF3N — CID 19793204

IUPAC2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCc1cccc(CC2C3CCc4c(cccc4C(F)(F)F)C3CN2C)c1.Cl
InChIInChI=1S/C22H24F3N.ClH/c1-14-5-3-6-15(11-14)12-21-18-10-9-17-16(19(18)13-26(21)2)7-4-8-20(17)22(23,24)25;/h3-8,11,18-19,21H,9-10,12-13H2,1-2H3;1H
InChIKeyMZNQSFGASVAIGT-UHFFFAOYSA-N
MW395.90 g/mol
LogP5.64
Rot. Bonds2

About 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 19793204) has the molecular formula C22H25ClF3N and a molecular weight of 395.90 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID19793204
Molecular FormulaC22H25ClF3N
Molecular Weight395.90 g/mol
Exact Mass395.16
IUPAC Name2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCc1cccc(CC2C3CCc4c(cccc4C(F)(F)F)C3CN2C)c1.Cl
InChIInChI=1S/C22H24F3N.ClH/c1-14-5-3-6-15(11-14)12-21-18-10-9-17-16(19(18)13-26(21)2)7-4-8-20(17)22(23,24)25;/h3-8,11,18-19,21H,9-10,12-13H2,1-2H3;1H
InChIKeyMZNQSFGASVAIGT-UHFFFAOYSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.90
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 19793204) is 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is Cc1cccc(CC2C3CCc4c(cccc4C(F)(F)F)C3CN2C)c1.Cl.
What is the InChIKey of 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is MZNQSFGASVAIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N.ClH/c1-14-5-3-6-15(11-14)12-21-18-10-9-17-16(19(18)13-26(21)2)7-4-8-20(17)22(23,24)25;/h3-8,11,18-19,21H,9-10,12-13H2,1-2H3;1H.
What are the key properties of 2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
2-methyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 395.90 g/mol, XLogP of 5.64, 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]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 19793204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).