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

C13H27F3N2 — CID 170614169

IUPACethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC.CC.CN1CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C9H15F3N2.2C2H6/c1-13-2-7-4-14(5-8(7)3-13)6-9(10,11)12;2*1-2/h7-8H,2-6H2,1H3;2*1-2H3
InChIKeyBEMNPECCSNRBII-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.09
Rot. Bonds1

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

ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170614169) has the molecular formula C13H27F3N2 and a molecular weight of 268.37 g/mol. Its IUPAC name is ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Nameethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170614169
Molecular FormulaC13H27F3N2
Molecular Weight268.37 g/mol
Exact Mass268.21
IUPAC Nameethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC.CC.CN1CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C9H15F3N2.2C2H6/c1-13-2-7-4-14(5-8(7)3-13)6-9(10,11)12;2*1-2/h7-8H,2-6H2,1H3;2*1-2H3
InChIKeyBEMNPECCSNRBII-UHFFFAOYSA-N
XLogP3.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Fluoro-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 89584444
(3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118531461
(3aS,6aR)-2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534904
5-(2,2-Difluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118974515
2-Methyl-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185376
5-(2-Fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 130668513
5-Tert-butyl-2-(2,2-difluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 132046526
3,3-Difluoro-1-propylpyrrolidine;1,3-dimethylpyrrolidine
CID 144221022
(3aR,6aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 144963108
3-Fluoro-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 153145182
(3aS)-5-iodo-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155472461
2-Fluoro-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 162741789

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170614169) is ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC.CC.CN1CC2CN(CC(F)(F)F)CC2C1.
What is the InChIKey of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is BEMNPECCSNRBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2.2C2H6/c1-13-2-7-4-14(5-8(7)3-13)6-9(10,11)12;2*1-2/h7-8H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 268.37 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170614169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).