5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one

C12H8F3NO4 — CID 86813440

IUPAC5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)n2)occ1O
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)10-2-1-3-11(16-10)20-5-7-4-8(17)9(18)6-19-7/h1-4,6,18H,5H2
InChIKeySCGIBPGWSAISFG-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.34
Rot. Bonds3

About 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one

5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one (PubChem CID 86813440) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one
PubChem CID86813440
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)n2)occ1O
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)10-2-1-3-11(16-10)20-5-7-4-8(17)9(18)6-19-7/h1-4,6,18H,5H2
InChIKeySCGIBPGWSAISFG-UHFFFAOYSA-N
XLogP2.34
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyridine, 2-ethoxy-6-methyl-
CID 4738465
(Z)-3-(6-benzyloxy-2-pyridyl)-2-hydroxy-prop-2-enoic acid
CID 135411106
2-(Prop-2-yn-1-yloxy)-6-(trifluoromethyl)pyridine
CID 53903078
(6-(2-(2-(2-Methoxyethoxy)ethoxy)ethoxy)pyridin-2-yl)methanol
CID 104564147
3-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenol
CID 172433299
2-(2-Phenoxyethoxy)-6-(trifluoromethyl)pyridine
CID 172434774
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020
1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethanone
CID 171557050
methyl (E)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]prop-2-enoate
CID 171557131
(2R,3R,4S,5R,6R)-6-(3-hydroxyprop-1-ynyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557315
(2R,3R,4S,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557533
(2R,3R,4S,5S)-2-ethynyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557619

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one (CID 86813440) is 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one is O=c1cc(COc2cccc(C(F)(F)F)n2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one?
The InChIKey is SCGIBPGWSAISFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-12(14,15)10-2-1-3-11(16-10)20-5-7-4-8(17)9(18)6-19-7/h1-4,6,18H,5H2.
What are the key properties of 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one?
5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one has a molecular weight of 287.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyran-4-one is sourced from PubChem (CID 86813440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).