1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H18F3NO3 — CID 63763595

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)7-19-4-3-11(18)16-8-1-2-9(16)6-10(17)5-8/h8-10,17H,1-7H2
InChIKeySMIPKRWTBXYKOE-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.47
Rot. Bonds4

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 63763595) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID63763595
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1C2CCC1CC(O)C2
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)7-19-4-3-11(18)16-8-1-2-9(16)6-10(17)5-8/h8-10,17H,1-7H2
InChIKeySMIPKRWTBXYKOE-UHFFFAOYSA-N
XLogP1.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.47
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 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 63763595) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1C2CCC1CC(O)C2.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is SMIPKRWTBXYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)7-19-4-3-11(18)16-8-1-2-9(16)6-10(17)5-8/h8-10,17H,1-7H2.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 281.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 63763595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).