8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol

C13H22F3NO3 — CID 134475046

IUPAC8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)OC(O)N1C2CCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C13H22F3NO3/c1-11(2,3)20-10(18)17-8-4-5-9(17)7-12(19,6-8)13(14,15)16/h8-10,18-19H,4-7H2,1-3H3
InChIKeySHRSPMVAOZDXBA-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.00
Rot. Bonds2

About 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 134475046) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID134475046
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)OC(O)N1C2CCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C13H22F3NO3/c1-11(2,3)20-10(18)17-8-4-5-9(17)7-12(19,6-8)13(14,15)16/h8-10,18-19H,4-7H2,1-3H3
InChIKeySHRSPMVAOZDXBA-UHFFFAOYSA-N
XLogP2.00
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 134475046) is 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol is CC(C)(C)OC(O)N1C2CCC1CC(O)(C(F)(F)F)C2.
What is the InChIKey of 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SHRSPMVAOZDXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-11(2,3)20-10(18)17-8-4-5-9(17)7-12(19,6-8)13(14,15)16/h8-10,18-19H,4-7H2,1-3H3.
What are the key properties of 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 297.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 134475046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).