(6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C9H16F2N2 — CID 177157056

IUPAC(6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC2CCN(CC(F)F)[C@@H]2C1
InChIInChI=1S/C9H16F2N2/c1-12-4-7-2-3-13(6-9(10)11)8(7)5-12/h7-9H,2-6H2,1H3/t7?,8-/m1/s1
InChIKeyWGLCAONDMLJTEZ-BRFYHDHCSA-N
MW190.24 g/mol
LogP0.89
Rot. Bonds2

About (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 177157056) has the molecular formula C9H16F2N2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID177157056
Molecular FormulaC9H16F2N2
Molecular Weight190.24 g/mol
Exact Mass190.13
IUPAC Name(6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC2CCN(CC(F)F)[C@@H]2C1
InChIInChI=1S/C9H16F2N2/c1-12-4-7-2-3-13(6-9(10)11)8(7)5-12/h7-9H,2-6H2,1H3/t7?,8-/m1/s1
InChIKeyWGLCAONDMLJTEZ-BRFYHDHCSA-N
XLogP0.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 177157056) is (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1CC2CCN(CC(F)F)[C@@H]2C1.
What is the InChIKey of (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is WGLCAONDMLJTEZ-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H16F2N2/c1-12-4-7-2-3-13(6-9(10)11)8(7)5-12/h7-9H,2-6H2,1H3/t7?,8-/m1/s1.
What are the key properties of (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 190.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1-(2,2-difluoroethyl)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 177157056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).