(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

C19H18BrClF3N — CID 54585657

IUPAC(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.FC(F)(F)c1cccc([C@@H]2CN3CCC[C@H]3c3cccc(Cl)c32)c1
InChIInChI=1S/C19H17ClF3N.BrH/c20-16-7-2-6-14-17-8-3-9-24(17)11-15(18(14)16)12-4-1-5-13(10-12)19(21,22)23;/h1-2,4-7,10,15,17H,3,8-9,11H2;1H/t15-,17-;/m0./s1
InChIKeyNVXQKXTXCFOYAS-NBLXOJGSSA-N
MW432.71 g/mol
LogP6.22
Rot. Bonds1

About (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (PubChem CID 54585657) has the molecular formula C19H18BrClF3N and a molecular weight of 432.71 g/mol. Its IUPAC name is (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.

Molecular Properties

Compound Name(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
PubChem CID54585657
Molecular FormulaC19H18BrClF3N
Molecular Weight432.71 g/mol
Exact Mass431.03
IUPAC Name(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.FC(F)(F)c1cccc([C@@H]2CN3CCC[C@H]3c3cccc(Cl)c32)c1
InChIInChI=1S/C19H17ClF3N.BrH/c20-16-7-2-6-14-17-8-3-9-24(17)11-15(18(14)16)12-4-1-5-13(10-12)19(21,22)23;/h1-2,4-7,10,15,17H,3,8-9,11H2;1H/t15-,17-;/m0./s1
InChIKeyNVXQKXTXCFOYAS-NBLXOJGSSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The IUPAC name of (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (CID 54585657) is (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.
What is the SMILES notation for (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The canonical SMILES for (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is Br.FC(F)(F)c1cccc([C@@H]2CN3CCC[C@H]3c3cccc(Cl)c32)c1.
What is the InChIKey of (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The InChIKey is NVXQKXTXCFOYAS-NBLXOJGSSA-N. The full InChI is InChI=1S/C19H17ClF3N.BrH/c20-16-7-2-6-14-17-8-3-9-24(17)11-15(18(14)16)12-4-1-5-13(10-12)19(21,22)23;/h1-2,4-7,10,15,17H,3,8-9,11H2;1H/t15-,17-;/m0./s1.
What are the key properties of (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide has a molecular weight of 432.71 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is sourced from PubChem (CID 54585657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).