1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol

C12H13F6NO2 — CID 126553230

IUPAC1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol
SMILESCC(C)c1cccc(OCC(O)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H13F6NO2/c1-7(2)8-4-3-5-9(19-8)21-6-10(20,11(13,14)15)12(16,17)18/h3-5,7,20H,6H2,1-2H3
InChIKeyKNCWFOIEWPQPTO-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.44
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol (PubChem CID 126553230) has the molecular formula C12H13F6NO2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol
PubChem CID126553230
Molecular FormulaC12H13F6NO2
Molecular Weight317.23 g/mol
Exact Mass317.09
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol
SMILESCC(C)c1cccc(OCC(O)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H13F6NO2/c1-7(2)8-4-3-5-9(19-8)21-6-10(20,11(13,14)15)12(16,17)18/h3-5,7,20H,6H2,1-2H3
InChIKeyKNCWFOIEWPQPTO-UHFFFAOYSA-N
XLogP3.44
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol (CID 126553230) is 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol is CC(C)c1cccc(OCC(O)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol?
The InChIKey is KNCWFOIEWPQPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO2/c1-7(2)8-4-3-5-9(19-8)21-6-10(20,11(13,14)15)12(16,17)18/h3-5,7,20H,6H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol has a molecular weight of 317.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-pyridinyl)oxymethyl]propan-2-ol is sourced from PubChem (CID 126553230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).