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

C23H26F3N — CID 19793185

IUPAC2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(C)c1
InChIInChI=1S/C23H26F3N/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
InChIKeyDPTFBYXMVOOCCP-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.61
Rot. Bonds3

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

2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 19793185) has the molecular formula C23H26F3N and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID19793185
Molecular FormulaC23H26F3N
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(C)c1
InChIInChI=1S/C23H26F3N/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
InChIKeyDPTFBYXMVOOCCP-UHFFFAOYSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(3aR,9bS)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10059274
(S)-5-phenyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 11186985
(9,10-Dihydro-anthracen-9-ylmethyl)-dimethyl-amine
CID 14248602
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
(8-Phenyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine
CID 10018111
((S)-8-Phenyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine
CID 10244719
8-phenyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10357883
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
(1R)-1,2,3,4-Tetrahydro-1alpha-dimethylamino-4beta-(3-trifluoromethylphenyl)naphthalene
CID 44284620
Dimethyl-[4-(3-trifluoromethyl-phenyl)-1,2,3,4-tetrahydro-naphthalen-1-yl]-amine, C4H4O4
CID 44284905

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?
The IUPAC name of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 19793185) is 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(C)c1.
What is the InChIKey of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is DPTFBYXMVOOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N/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.
What are the key properties of 2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
2-ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 373.46 g/mol, XLogP of 5.61, 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 is sourced from PubChem (CID 19793185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).