5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H19F3N2O — CID 61361416

IUPAC5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)COCCCN1CC2CNCC2C1
InChIInChI=1S/C11H19F3N2O/c12-11(13,14)8-17-3-1-2-16-6-9-4-15-5-10(9)7-16/h9-10,15H,1-8H2
InChIKeyGBOJNBBLSBDSMN-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.11
Rot. Bonds5

About 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 61361416) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID61361416
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)COCCCN1CC2CNCC2C1
InChIInChI=1S/C11H19F3N2O/c12-11(13,14)8-17-3-1-2-16-6-9-4-15-5-10(9)7-16/h9-10,15H,1-8H2
InChIKeyGBOJNBBLSBDSMN-UHFFFAOYSA-N
XLogP1.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 61361416) is 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)COCCCN1CC2CNCC2C1.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GBOJNBBLSBDSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c12-11(13,14)8-17-3-1-2-16-6-9-4-15-5-10(9)7-16/h9-10,15H,1-8H2.
What are the key properties of 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 252.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 61361416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).