(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride

C19H19ClF3N — CID 70687164

IUPAC(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C19H18F3N.ClH/c20-19(21,22)14-6-3-5-13(11-14)17-12-23-10-4-9-18(23)16-8-2-1-7-15(16)17;/h1-3,5-8,11,17-18H,4,9-10,12H2;1H/t17-,18+;/m1./s1
InChIKeyIXIOHWIWSDAQFR-URBRKQAFSA-N
MW353.82 g/mol
LogP5.41
Rot. Bonds1

About (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride

(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride (PubChem CID 70687164) has the molecular formula C19H19ClF3N and a molecular weight of 353.82 g/mol. Its IUPAC name is (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride.

Molecular Properties

Compound Name(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
PubChem CID70687164
Molecular FormulaC19H19ClF3N
Molecular Weight353.82 g/mol
Exact Mass353.12
IUPAC Name(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
SMILESCl.FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C19H18F3N.ClH/c20-19(21,22)14-6-3-5-13(11-14)17-12-23-10-4-9-18(23)16-8-2-1-7-15(16)17;/h1-3,5-8,11,17-18H,4,9-10,12H2;1H/t17-,18+;/m1./s1
InChIKeyIXIOHWIWSDAQFR-URBRKQAFSA-N
XLogP5.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.82
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride?
The IUPAC name of (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride (CID 70687164) is (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride.
What is the SMILES notation for (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride?
The canonical SMILES for (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride is Cl.FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3ccccc32)c1.
What is the InChIKey of (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride?
The InChIKey is IXIOHWIWSDAQFR-URBRKQAFSA-N. The full InChI is InChI=1S/C19H18F3N.ClH/c20-19(21,22)14-6-3-5-13(11-14)17-12-23-10-4-9-18(23)16-8-2-1-7-15(16)17;/h1-3,5-8,11,17-18H,4,9-10,12H2;1H/t17-,18+;/m1./s1.
What are the key properties of (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride?
(6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride has a molecular weight of 353.82 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10bS)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride is sourced from PubChem (CID 70687164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).