2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H21F3N2 — CID 121185705

IUPAC2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)CN1CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C12H21F3N2/c1-9(2)3-16-4-10-6-17(7-11(10)5-16)8-12(13,14)15/h9-11H,3-8H2,1-2H3
InChIKeyVBEBZPUZGGVAHX-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.07
Rot. Bonds3

About 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 121185705) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID121185705
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)CN1CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C12H21F3N2/c1-9(2)3-16-4-10-6-17(7-11(10)5-16)8-12(13,14)15/h9-11H,3-8H2,1-2H3
InChIKeyVBEBZPUZGGVAHX-UHFFFAOYSA-N
XLogP2.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 121185705) is 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)CN1CC2CN(CC(F)(F)F)CC2C1.
What is the InChIKey of 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VBEBZPUZGGVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-9(2)3-16-4-10-6-17(7-11(10)5-16)8-12(13,14)15/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 250.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 121185705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).