3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol

C13H14F3NO2 — CID 171954541

IUPAC3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(C(F)(F)F)nc2)CC2CCC(C1)O2
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-4-1-8(7-17-11)12(18)5-9-2-3-10(6-12)19-9/h1,4,7,9-10,18H,2-3,5-6H2
InChIKeyJAYZQFPXRBNTHK-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.63
Rot. Bonds1

About 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol

3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 171954541) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID171954541
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(C(F)(F)F)nc2)CC2CCC(C1)O2
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-4-1-8(7-17-11)12(18)5-9-2-3-10(6-12)19-9/h1,4,7,9-10,18H,2-3,5-6H2
InChIKeyJAYZQFPXRBNTHK-UHFFFAOYSA-N
XLogP2.63
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol (CID 171954541) is 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(C(F)(F)F)nc2)CC2CCC(C1)O2.
What is the InChIKey of 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is JAYZQFPXRBNTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)11-4-1-8(7-17-11)12(18)5-9-2-3-10(6-12)19-9/h1,4,7,9-10,18H,2-3,5-6H2.
What are the key properties of 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol?
3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 273.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-3-pyridinyl]-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171954541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).