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

C11H19F3N2O — CID 64851605

IUPAC(3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)COCCCN1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H19F3N2O/c12-11(13,14)8-17-5-1-4-16-6-9-2-3-15-10(9)7-16/h9-10,15H,1-8H2/t9-,10+/m0/s1
InChIKeySAMILNYVVMYAIC-VHSXEESVSA-N
MW252.28 g/mol
LogP1.25
Rot. Bonds5

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

(3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 64851605) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID64851605
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name(3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)COCCCN1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H19F3N2O/c12-11(13,14)8-17-5-1-4-16-6-9-2-3-15-10(9)7-16/h9-10,15H,1-8H2/t9-,10+/m0/s1
InChIKeySAMILNYVVMYAIC-VHSXEESVSA-N
XLogP1.25
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 ≤ 51.25
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 (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 64851605) is (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is FC(F)(F)COCCCN1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is SAMILNYVVMYAIC-VHSXEESVSA-N. The full InChI is InChI=1S/C11H19F3N2O/c12-11(13,14)8-17-5-1-4-16-6-9-2-3-15-10(9)7-16/h9-10,15H,1-8H2/t9-,10+/m0/s1.
What are the key properties of (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 252.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 64851605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).