3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C9H12F3NO3 — CID 70815146

IUPAC3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)3-5-1-2-6(4-8)13(5)7(14)15/h5-6,16H,1-4H2,(H,14,15)
InChIKeyIKFZNJQJRIHUSO-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.58
Rot. Bonds

About 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 70815146) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID70815146
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)3-5-1-2-6(4-8)13(5)7(14)15/h5-6,16H,1-4H2,(H,14,15)
InChIKeyIKFZNJQJRIHUSO-UHFFFAOYSA-N
XLogP1.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 70815146) is 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CC(O)(C(F)(F)F)C2.
What is the InChIKey of 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is IKFZNJQJRIHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)8(16)3-5-1-2-6(4-8)13(5)7(14)15/h5-6,16H,1-4H2,(H,14,15).
What are the key properties of 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 70815146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).