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

C21H21F4N — CID 19793264

IUPAC3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(F)c1
InChIInChI=1S/C21H21F4N/c1-26-12-18-15-6-3-7-19(21(23,24)25)16(15)8-9-17(18)20(26)11-13-4-2-5-14(22)10-13/h2-7,10,17-18,20H,8-9,11-12H2,1H3
InChIKeyPXDDEMLKFJTUMU-UHFFFAOYSA-N
MW363.40 g/mol
LogP5.05
Rot. Bonds2

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

3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 19793264) has the molecular formula C21H21F4N and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID19793264
Molecular FormulaC21H21F4N
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(F)c1
InChIInChI=1S/C21H21F4N/c1-26-12-18-15-6-3-7-19(21(23,24)25)16(15)8-9-17(18)20(26)11-13-4-2-5-14(22)10-13/h2-7,10,17-18,20H,8-9,11-12H2,1H3
InChIKeyPXDDEMLKFJTUMU-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 19793264) is 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CN1CC2c3cccc(C(F)(F)F)c3CCC2C1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is PXDDEMLKFJTUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N/c1-26-12-18-15-6-3-7-19(21(23,24)25)16(15)8-9-17(18)20(26)11-13-4-2-5-14(22)10-13/h2-7,10,17-18,20H,8-9,11-12H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 363.40 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 19793264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).