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

C22H24F3N — CID 54459093

IUPAC(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCc1cccc(C[C@@H]2C3CCc4cc(C(F)(F)F)ccc4[C@H]3CN2C)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/t19?,20-,21-/m1/s1
InChIKeyXAIKGPCJPYSIPO-RWLBOTFQSA-N
MW359.44 g/mol
LogP5.22
Rot. Bonds2

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

(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 54459093) has the molecular formula C22H24F3N and a molecular weight of 359.44 g/mol. Its IUPAC name is (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID54459093
Molecular FormulaC22H24F3N
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCc1cccc(C[C@@H]2C3CCc4cc(C(F)(F)F)ccc4[C@H]3CN2C)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/t19?,20-,21-/m1/s1
InChIKeyXAIKGPCJPYSIPO-RWLBOTFQSA-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

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Related Compounds

(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 67854144
(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54223220
3-benzyl-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 19793261
7-methoxy-2-methyl-3-(3-phenylpropyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793364
3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793338
3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793176
1-ethoxy-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 167462559
(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 29415647
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
3-[2-(3-methylphenyl)ethyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 144539880
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 54459093) is (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is Cc1cccc(C[C@@H]2C3CCc4cc(C(F)(F)F)ccc4[C@H]3CN2C)c1.
What is the InChIKey of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is XAIKGPCJPYSIPO-RWLBOTFQSA-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/t19?,20-,21-/m1/s1.
What are the key properties of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3R,9bS)-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 (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 54459093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).