1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole

C23H20F6N2 — CID 123660130

IUPAC1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)c1cc(C2=C/N=C(/C3NCc4ccccc43)CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)14-5-2-4-8-20(30-12-14)21-19-7-3-1-6-15(19)13-31-21/h1,3,6-7,9-12,21,31H,2,4-5,8,13H2/b14-12?,30-20+
InChIKeyCSIYTWJUSQQXFM-LFDXPBPQSA-N
MW438.42 g/mol
LogP6.92
Rot. Bonds2

About 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole

1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole (PubChem CID 123660130) has the molecular formula C23H20F6N2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole
PubChem CID123660130
Molecular FormulaC23H20F6N2
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)c1cc(C2=C/N=C(/C3NCc4ccccc43)CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F6N2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)14-5-2-4-8-20(30-12-14)21-19-7-3-1-6-15(19)13-31-21/h1,3,6-7,9-12,21,31H,2,4-5,8,13H2/b14-12?,30-20+
InChIKeyCSIYTWJUSQQXFM-LFDXPBPQSA-N
XLogP6.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole with MolForge

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Related Compounds

4-(1,1,2,2-tetrafluoro-2-phenylethyl)-2,3-dihydro-1H-isoindole;hydrobromide
CID 90675041
4-(1,1,2,2-tetrafluoro-2-phenylethyl)-2,3-dihydro-1H-isoindole
CID 20372266
1-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole
CID 65046620
(2R)-1-(1,3-dihydroisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 91039236
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide
CID 123151742
N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylethanimine
CID 123256396
2-Methyl-5-[3-[2-(trifluoromethyl)phenyl]phenyl]pyrrolidine
CID 123311094
N-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methyl]-1-(4-phenylpyrrolidin-2-yl)ethanimine
CID 123405358
5-methyl-N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidin-2-imine
CID 135674278
(2S)-1-(1,3-dihydroisoindol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 141216219
[2-[[4-(Trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methanamine
CID 141527342
[2-[1-[4-(Trifluoromethyl)phenyl]ethyl]-1,3-dihydroisoindol-5-yl]methanamine
CID 141527353

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole (CID 123660130) is 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole is FC(F)(F)c1cc(C2=C/N=C(/C3NCc4ccccc43)CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole?
The InChIKey is CSIYTWJUSQQXFM-LFDXPBPQSA-N. The full InChI is InChI=1S/C23H20F6N2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)14-5-2-4-8-20(30-12-14)21-19-7-3-1-6-15(19)13-31-21/h1,3,6-7,9-12,21,31H,2,4-5,8,13H2/b14-12?,30-20+.
What are the key properties of 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole?
1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole has a molecular weight of 438.42 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3,5-bis(trifluoromethyl)phenyl]-3,4,5,6-tetrahydroazocin-2-yl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 123660130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).