3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C14H16F3NOS — CID 171954452

IUPAC3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2cccc(C(F)(F)F)n2)CC2CCCC(C1)S2
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)20-9/h2,5-6,9-10,19H,1,3-4,7-8H2
InChIKeyMXOBXROBAJVOEG-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.74
Rot. Bonds1

About 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954452) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954452
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2cccc(C(F)(F)F)n2)CC2CCCC(C1)S2
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)20-9/h2,5-6,9-10,19H,1,3-4,7-8H2
InChIKeyMXOBXROBAJVOEG-UHFFFAOYSA-N
XLogP3.74
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171954452) is 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol is OC1(c2cccc(C(F)(F)F)n2)CC2CCCC(C1)S2.
What is the InChIKey of 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MXOBXROBAJVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NOS/c15-14(16,17)12-6-2-5-11(18-12)13(19)7-9-3-1-4-10(8-13)20-9/h2,5-6,9-10,19H,1,3-4,7-8H2.
What are the key properties of 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 303.35 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-2-pyridinyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).