4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C11H19F3N2S — CID 116616964

IUPAC4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1CCSC(F)(F)F
InChIInChI=1S/C11H19F3N2S/c1-10(2)9-6-15-5-8(9)7-16(10)3-4-17-11(12,13)14/h8-9,15H,3-7H2,1-2H3
InChIKeyLOJFQHZVUSMSKG-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.17
Rot. Bonds3

About 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 116616964) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID116616964
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1CCSC(F)(F)F
InChIInChI=1S/C11H19F3N2S/c1-10(2)9-6-15-5-8(9)7-16(10)3-4-17-11(12,13)14/h8-9,15H,3-7H2,1-2H3
InChIKeyLOJFQHZVUSMSKG-UHFFFAOYSA-N
XLogP2.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 116616964) is 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1CCSC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is LOJFQHZVUSMSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-10(2)9-6-15-5-8(9)7-16(10)3-4-17-11(12,13)14/h8-9,15H,3-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 268.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[2-(trifluoromethylsulfanyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 116616964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).