3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

C13H22F2N2O2 — CID 103209601

IUPAC3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
SMILESCC1(C)C2CNCC2CN1C(=O)CCOCC(F)F
InChIInChI=1S/C13H22F2N2O2/c1-13(2)10-6-16-5-9(10)7-17(13)12(18)3-4-19-8-11(14)15/h9-11,16H,3-8H2,1-2H3
InChIKeySMUWQWBWSZTTIQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.11
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one (PubChem CID 103209601) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
PubChem CID103209601
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
SMILESCC1(C)C2CNCC2CN1C(=O)CCOCC(F)F
InChIInChI=1S/C13H22F2N2O2/c1-13(2)10-6-16-5-9(10)7-17(13)12(18)3-4-19-8-11(14)15/h9-11,16H,3-8H2,1-2H3
InChIKeySMUWQWBWSZTTIQ-UHFFFAOYSA-N
XLogP1.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one (CID 103209601) is 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one is CC1(C)C2CNCC2CN1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
The InChIKey is SMUWQWBWSZTTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-13(2)10-6-16-5-9(10)7-17(13)12(18)3-4-19-8-11(14)15/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one has a molecular weight of 276.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one is sourced from PubChem (CID 103209601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).