(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C14H14F3NO4 — CID 171557941

IUPAC(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC#C[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H14F3NO4/c1-3-8-13(12(20)11(19)7(2)21-8)22-10-6-4-5-9(18-10)14(15,16)17/h1,4-8,11-13,19-20H,2H3/t7-,8-,11+,12+,13+/m1/s1
InChIKeyQYMPCPFDZQAXOH-XYDBGHNUSA-N
MW317.26 g/mol
LogP0.99
Rot. Bonds2

About (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557941) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557941
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC#C[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C14H14F3NO4/c1-3-8-13(12(20)11(19)7(2)21-8)22-10-6-4-5-9(18-10)14(15,16)17/h1,4-8,11-13,19-20H,2H3/t7-,8-,11+,12+,13+/m1/s1
InChIKeyQYMPCPFDZQAXOH-XYDBGHNUSA-N
XLogP0.99
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

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
2-(3-Fluoropent-4-enoxy)-6-methylpyridine
CID 134844997
2-[(1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy]-6-methylpyridine
CID 166449996
(R)-6-((6-(trifluoromethyl)pyridin-2-yl)oxy)hexane-1,4-diyl diacetate
CID 168011254
(Z)-2-(hex-3-en-1-yloxy)-6-(trifluoromethyl)pyridine
CID 168011282
(1R,2S)-1-fluoro-1-(6-methoxy-2-pyridinyl)propan-2-ol
CID 177855958
2-((6-(Trifluoromethyl)pyridin-2-yl)oxy)ethan-1-ol
CID 84596667
2,2,2-Trifluoro-1-[6-(4-fluorophenoxy)pyridin-2-yl]ethanol
CID 14074442
6-Phenoxy-alpha-(trifluoromethyl)-2-pyridinemethanol
CID 15592688

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557941) is (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is C#C[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is QYMPCPFDZQAXOH-XYDBGHNUSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-8-13(12(20)11(19)7(2)21-8)22-10-6-4-5-9(18-10)14(15,16)17/h1,4-8,11-13,19-20H,2H3/t7-,8-,11+,12+,13+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 317.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-ethynyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).