5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride

C13H14ClF3N2O2 — CID 131730791

IUPAC5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
SMILESCl.O=C1C2CNCC2CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O2.ClH/c14-13(15,16)20-10-3-1-9(2-4-10)18-7-8-5-17-6-11(8)12(18)19;/h1-4,8,11,17H,5-7H2;1H
InChIKeyJKQWXWKOYIRNPH-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.19
Rot. Bonds2

About 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride

5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride (PubChem CID 131730791) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
PubChem CID131730791
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
SMILESCl.O=C1C2CNCC2CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O2.ClH/c14-13(15,16)20-10-3-1-9(2-4-10)18-7-8-5-17-6-11(8)12(18)19;/h1-4,8,11,17H,5-7H2;1H
InChIKeyJKQWXWKOYIRNPH-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride (CID 131730791) is 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride is Cl.O=C1C2CNCC2CN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride?
The InChIKey is JKQWXWKOYIRNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2.ClH/c14-13(15,16)20-10-3-1-9(2-4-10)18-7-8-5-17-6-11(8)12(18)19;/h1-4,8,11,17H,5-7H2;1H.
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride?
5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride has a molecular weight of 322.71 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride is sourced from PubChem (CID 131730791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).