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

C9H15F3N2 — CID 118534904

IUPAC(3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C9H15F3N2/c1-13-2-7-4-14(5-8(7)3-13)6-9(10,11)12/h7-8H,2-6H2,1H3/t7-,8+
InChIKeyHUYKMCSAPLAAHP-OCAPTIKFSA-N
MW208.23 g/mol
LogP1.04
Rot. Bonds1

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

(3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118534904) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118534904
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name(3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C9H15F3N2/c1-13-2-7-4-14(5-8(7)3-13)6-9(10,11)12/h7-8H,2-6H2,1H3/t7-,8+
InChIKeyHUYKMCSAPLAAHP-OCAPTIKFSA-N
XLogP1.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118534904) is (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CC(F)(F)F)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HUYKMCSAPLAAHP-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-13-2-7-4-14(5-8(7)3-13)6-9(10,11)12/h7-8H,2-6H2,1H3/t7-,8+.
What are the key properties of (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 208.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).