8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol

C12H20F3NO2 — CID 55234901

IUPAC8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(C1)N2CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)8-18-5-1-4-16-9-2-3-10(16)7-11(17)6-9/h9-11,17H,1-8H2
InChIKeyVGQGYXCHKBSGPI-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.94
Rot. Bonds5

About 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 55234901) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID55234901
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(C1)N2CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)8-18-5-1-4-16-9-2-3-10(16)7-11(17)6-9/h9-11,17H,1-8H2
InChIKeyVGQGYXCHKBSGPI-UHFFFAOYSA-N
XLogP1.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.94
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 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 55234901) is 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1CC2CCC(C1)N2CCCOCC(F)(F)F.
What is the InChIKey of 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is VGQGYXCHKBSGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c13-12(14,15)8-18-5-1-4-16-9-2-3-10(16)7-11(17)6-9/h9-11,17H,1-8H2.
What are the key properties of 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 267.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,2,2-trifluoroethoxy)propyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 55234901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).