1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol

C15H12F6N2O2S — CID 2809220

IUPAC1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cn1)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F6N2O2S/c16-14(17,18)9-1-3-12(22-5-9)25-7-11(24)8-26-13-4-2-10(6-23-13)15(19,20)21/h1-6,11,24H,7-8H2
InChIKeySUPMWGZLXUFWIL-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.05
Rot. Bonds6

About 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol

1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol (PubChem CID 2809220) has the molecular formula C15H12F6N2O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
PubChem CID2809220
Molecular FormulaC15H12F6N2O2S
Molecular Weight398.33 g/mol
Exact Mass398.05
IUPAC Name1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cn1)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H12F6N2O2S/c16-14(17,18)9-1-3-12(22-5-9)25-7-11(24)8-26-13-4-2-10(6-23-13)15(19,20)21/h1-6,11,24H,7-8H2
InChIKeySUPMWGZLXUFWIL-UHFFFAOYSA-N
XLogP4.05
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol (CID 2809220) is 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol is OC(COc1ccc(C(F)(F)F)cn1)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
The InChIKey is SUPMWGZLXUFWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2S/c16-14(17,18)9-1-3-12(22-5-9)25-7-11(24)8-26-13-4-2-10(6-23-13)15(19,20)21/h1-6,11,24H,7-8H2.
What are the key properties of 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol?
1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol has a molecular weight of 398.33 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-ol is sourced from PubChem (CID 2809220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).