(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C12H12ClF3N2O — CID 11694999

IUPAC(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H11F3N2O.ClH/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8;/h1-3,7,9,16H,4-5H2,(H,17,18);1H/t7-,9+;/m1./s1
InChIKeyUTJBWKFHAQHTJG-JXLXBRSFSA-N
MW292.69 g/mol
LogP1.93
Rot. Bonds

About (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11694999) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11694999
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H11F3N2O.ClH/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8;/h1-3,7,9,16H,4-5H2,(H,17,18);1H/t7-,9+;/m1./s1
InChIKeyUTJBWKFHAQHTJG-JXLXBRSFSA-N
XLogP1.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11694999) is (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21.
What is the InChIKey of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is UTJBWKFHAQHTJG-JXLXBRSFSA-N. The full InChI is InChI=1S/C12H11F3N2O.ClH/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8;/h1-3,7,9,16H,4-5H2,(H,17,18);1H/t7-,9+;/m1./s1.
What are the key properties of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 292.69 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11694999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).