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

C12H11F3N2O — CID 11551052

IUPAC(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one
SMILESO=C1Nc2c(cccc2C(F)(F)F)[C@H]2CNC[C@H]12
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)9-3-1-2-6-7-4-16-5-8(7)11(18)17-10(6)9/h1-3,7-8,16H,4-5H2,(H,17,18)/t7-,8+/m1/s1
InChIKeyUTDOHVWDZSCZCX-SFYZADRCSA-N
MW256.23 g/mol
LogP1.96
Rot. Bonds

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

(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one (PubChem CID 11551052) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one.

Molecular Properties

Compound Name(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one
PubChem CID11551052
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one
SMILESO=C1Nc2c(cccc2C(F)(F)F)[C@H]2CNC[C@H]12
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)9-3-1-2-6-7-4-16-5-8(7)11(18)17-10(6)9/h1-3,7-8,16H,4-5H2,(H,17,18)/t7-,8+/m1/s1
InChIKeyUTDOHVWDZSCZCX-SFYZADRCSA-N
XLogP1.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.96
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,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one?
The IUPAC name of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one (CID 11551052) is (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one.
What is the SMILES notation for (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one?
The canonical SMILES for (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one is O=C1Nc2c(cccc2C(F)(F)F)[C@H]2CNC[C@H]12.
What is the InChIKey of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one?
The InChIKey is UTDOHVWDZSCZCX-SFYZADRCSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)9-3-1-2-6-7-4-16-5-8(7)11(18)17-10(6)9/h1-3,7-8,16H,4-5H2,(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one?
(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one has a molecular weight of 256.23 g/mol, XLogP of 1.96, 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,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one is sourced from PubChem (CID 11551052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).