1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone

C12H19F3N2O2 — CID 103209604

IUPAC1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC1(C)C2CNCC2CN1C(=O)COCC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-11(2)9-4-16-3-8(9)5-17(11)10(18)6-19-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyQVBFLZCKCANAEJ-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.02
Rot. Bonds3

About 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103209604) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103209604
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC1(C)C2CNCC2CN1C(=O)COCC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-11(2)9-4-16-3-8(9)5-17(11)10(18)6-19-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyQVBFLZCKCANAEJ-UHFFFAOYSA-N
XLogP1.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 103209604) is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone is CC1(C)C2CNCC2CN1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is QVBFLZCKCANAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-11(2)9-4-16-3-8(9)5-17(11)10(18)6-19-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 280.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103209604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).