2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C21H23F2N — CID 70664657

IUPAC2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESCC12CCc3c(C(F)F)cccc3C1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H23F2N/c1-21-11-10-16-17(8-5-9-18(16)20(22)23)19(21)13-24(14-21)12-15-6-3-2-4-7-15/h2-9,19-20H,10-14H2,1H3
InChIKeyVWJGLUKUOWHQJI-UHFFFAOYSA-N
MW327.42 g/mol
LogP5.18
Rot. Bonds3

About 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 70664657) has the molecular formula C21H23F2N and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID70664657
Molecular FormulaC21H23F2N
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESCC12CCc3c(C(F)F)cccc3C1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H23F2N/c1-21-11-10-16-17(8-5-9-18(16)20(22)23)19(21)13-24(14-21)12-15-6-3-2-4-7-15/h2-9,19-20H,10-14H2,1H3
InChIKeyVWJGLUKUOWHQJI-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,9bR)-2-benzyl-6-cyclopropyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70664536
(3aS,9bS)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70665189
2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 67136019
(3aR,9bR)-2-benzyl-6,7-dichloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 67136020
6-benzyl-4a-methyl-2,3,4,5,7,7a-hexahydropyrano[2,3-c]pyrrole
CID 69173638
(3aR,9bS)-2-benzyl-3a,6-dimethyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole
CID 163552779
(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine
CID 125489448
1-benzyl-3-[2-[2-(difluoromethyl)-6-methylphenyl]ethyl]-3-methylpyrrolidine
CID 90960770
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 125480900
[(3R,4R)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124678781

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 70664657) is 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is CC12CCc3c(C(F)F)cccc3C1CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is VWJGLUKUOWHQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N/c1-21-11-10-16-17(8-5-9-18(16)20(22)23)19(21)13-24(14-21)12-15-6-3-2-4-7-15/h2-9,19-20H,10-14H2,1H3.
What are the key properties of 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 327.42 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(difluoromethyl)-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 70664657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).