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

C13H13F4NO4 — CID 171557121

IUPAC2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESC#CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C7H10O3.C6H3F4NO/c1-2-6-7(9)5(8)3-4-10-6;7-6(8,9)4-2-1-3-5(11-4)12-10/h1,5-9H,3-4H2;1-3H
InChIKeyYBBLLOYONZQZHE-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.49
Rot. Bonds1

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

2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171557121) has the molecular formula C13H13F4NO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171557121
Molecular FormulaC13H13F4NO4
Molecular Weight323.24 g/mol
Exact Mass323.08
IUPAC Name2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESC#CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C7H10O3.C6H3F4NO/c1-2-6-7(9)5(8)3-4-10-6;7-6(8,9)4-2-1-3-5(11-4)12-10/h1,5-9H,3-4H2;1-3H
InChIKeyYBBLLOYONZQZHE-UHFFFAOYSA-N
XLogP1.49
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
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
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033
2-(Piperidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557177
(2R,3R,4S,5R,6R)-2-methyl-6-propa-1,2-dienyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557276
(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-ethynyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557619

Frequently Asked Questions

What is the IUPAC name of 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171557121) is 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is C#CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is YBBLLOYONZQZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H3F4NO/c1-2-6-7(9)5(8)3-4-10-6;7-6(8,9)4-2-1-3-5(11-4)12-10/h1,5-9H,3-4H2;1-3H.
What are the key properties of 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 323.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171557121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).