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

C13H23F3N2O — CID 66209143

IUPAC4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-2-12-11-7-17-6-10(11)8-18(12)4-3-5-19-9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyNYEHMTHNXQQHHW-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds6

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

4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209143) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209143
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-2-12-11-7-17-6-10(11)8-18(12)4-3-5-19-9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyNYEHMTHNXQQHHW-UHFFFAOYSA-N
XLogP1.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
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 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209143) is 4-ethyl-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 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CCCOCC(F)(F)F.
What is the InChIKey of 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NYEHMTHNXQQHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-2-12-11-7-17-6-10(11)8-18(12)4-3-5-19-9-13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of 4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-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 280.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-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 66209143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).