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

C12H21F3N2O — CID 66209812

IUPAC4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-9-11-6-16-5-10(11)7-17(9)3-2-4-18-8-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyIVJAKONBWWKNMW-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.50
Rot. Bonds5

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

4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209812) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209812
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CCCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-9-11-6-16-5-10(11)7-17(9)3-2-4-18-8-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyIVJAKONBWWKNMW-UHFFFAOYSA-N
XLogP1.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.50
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-methyl-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-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209812) is 4-methyl-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-methyl-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-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1CCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is IVJAKONBWWKNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-9-11-6-16-5-10(11)7-17(9)3-2-4-18-8-12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-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 266.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 66209812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).