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

C23H27ClF3N — CID 19793184

IUPAC2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(C)c1.Cl
InChIInChI=1S/C23H26F3N.ClH/c1-3-27-14-20-17-8-5-9-21(23(24,25)26)18(17)10-11-19(20)22(27)13-16-7-4-6-15(2)12-16;/h4-9,12,19-20,22H,3,10-11,13-14H2,1-2H3;1H
InChIKeyBTFSTAAPISVAER-UHFFFAOYSA-N
MW409.92 g/mol
LogP6.03
Rot. Bonds3

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

2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 19793184) has the molecular formula C23H27ClF3N and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID19793184
Molecular FormulaC23H27ClF3N
Molecular Weight409.92 g/mol
Exact Mass409.18
IUPAC Name2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(C)c1.Cl
InChIInChI=1S/C23H26F3N.ClH/c1-3-27-14-20-17-8-5-9-21(23(24,25)26)18(17)10-11-19(20)22(27)13-16-7-4-6-15(2)12-16;/h4-9,12,19-20,22H,3,10-11,13-14H2,1-2H3;1H
InChIKeyBTFSTAAPISVAER-UHFFFAOYSA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,5,6,10balpha-Hexahydro-6beta-(3-trifluoromethylphenyl)pyrrolo[2,1-a]isoquinoline
CID 13646491
(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
CID 70687164
N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 25125374
4-(4-fluorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 42601567
(2R)-2-methyl-1-(2-naphthalen-2-ylethyl)pyrrolidine
CID 44455918
(2S)-5-(2-fluorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 156013466
1-[5-(2-Fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine
CID 156016856
(3aR,9bS)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10420841
(3aR,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10443274
6-(4-Trifluoromethyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13903153
(6S,10bR)-6-[4-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903157
(6S,10bR)-6-phenyl-9-(trifluoromethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903167

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 19793184) is 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is CCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(C)c1.Cl.
What is the InChIKey of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is BTFSTAAPISVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N.ClH/c1-3-27-14-20-17-8-5-9-21(23(24,25)26)18(17)10-11-19(20)22(27)13-16-7-4-6-15(2)12-16;/h4-9,12,19-20,22H,3,10-11,13-14H2,1-2H3;1H.
What are the key properties of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 19793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).