3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol

C13H15F3N2O — CID 171954485

IUPAC3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccnc2C(F)(F)F)CC2CCC(C1)N2
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-10(2-1-5-17-11)12(19)6-8-3-4-9(7-12)18-8/h1-2,5,8-9,18-19H,3-4,6-7H2
InChIKeyLLEMPONPTOBBSR-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.20
Rot. Bonds1

About 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol

3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171954485) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171954485
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccnc2C(F)(F)F)CC2CCC(C1)N2
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-10(2-1-5-17-11)12(19)6-8-3-4-9(7-12)18-8/h1-2,5,8-9,18-19H,3-4,6-7H2
InChIKeyLLEMPONPTOBBSR-UHFFFAOYSA-N
XLogP2.20
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 171954485) is 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2cccnc2C(F)(F)F)CC2CCC(C1)N2.
What is the InChIKey of 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is LLEMPONPTOBBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)11-10(2-1-5-17-11)12(19)6-8-3-4-9(7-12)18-8/h1-2,5,8-9,18-19H,3-4,6-7H2.
What are the key properties of 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 272.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171954485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).