2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C12H15F4NO5 — CID 171558027

IUPAC2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C6H3F4NO.C6H12O4/c7-6(8,9)4-2-1-3-5(11-4)12-10;7-3-5-6(9)4(8)1-2-10-5/h1-3H;4-9H,1-3H2
InChIKeyXTDBWJNYQCGBAP-UHFFFAOYSA-N
MW329.25 g/mol
LogP0.85
Rot. Bonds2

About 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171558027) has the molecular formula C12H15F4NO5 and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171558027
Molecular FormulaC12H15F4NO5
Molecular Weight329.25 g/mol
Exact Mass329.09
IUPAC Name2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O
InChIInChI=1S/C6H3F4NO.C6H12O4/c7-6(8,9)4-2-1-3-5(11-4)12-10;7-3-5-6(9)4(8)1-2-10-5/h1-3H;4-9H,1-3H2
InChIKeyXTDBWJNYQCGBAP-UHFFFAOYSA-N
XLogP0.85
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
1,1,1,3,3,3-Hexafluoro-2-[(6-methylpyridin-2-yl)oxymethyl]propan-2-ol
CID 124085516
1,1,1-Trifluoro-2-methyl-3-[(6-methyl-2-pyridinyl)oxy]propan-2-ol
CID 124087880
2-(Oxolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 168984163
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
CID 171556780
lithium (2S,3S,4S)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pentane-2,3-diol
CID 171556931
4-ethynyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556975
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556990
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171558027) is 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is FOc1cccc(C(F)(F)F)n1.OCC1OCCC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is XTDBWJNYQCGBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F4NO.C6H12O4/c7-6(8,9)4-2-1-3-5(11-4)12-10;7-3-5-6(9)4(8)1-2-10-5/h1-3H;4-9H,1-3H2.
What are the key properties of 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 329.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171558027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).