2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

C14H19F3N2O4 — CID 176953573

IUPAC2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCCC(C)C1OCC(Oc2cncc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C14H19F3N2O4/c1-3-7(2)13-12(21)11(20)8(6-22-13)23-10-5-18-4-9(19-10)14(15,16)17/h4-5,7-8,11-13,20-21H,3,6H2,1-2H3
InChIKeyVOPDOYIQTSIZAE-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.41
Rot. Bonds4

About 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol

2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (PubChem CID 176953573) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
PubChem CID176953573
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
SMILESCCC(C)C1OCC(Oc2cncc(C(F)(F)F)n2)C(O)C1O
InChIInChI=1S/C14H19F3N2O4/c1-3-7(2)13-12(21)11(20)8(6-22-13)23-10-5-18-4-9(19-10)14(15,16)17/h4-5,7-8,11-13,20-21H,3,6H2,1-2H3
InChIKeyVOPDOYIQTSIZAE-UHFFFAOYSA-N
XLogP1.41
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556571
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556703
(2R,3R,4S,5S)-2-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557582
2-Methyl-6-(trifluoromethyl)pyrazine;2-propan-2-yloxane-3,4-diol
CID 171557584
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558456
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171558669
(2R,3R,4S,5S)-2-(2-methylpropyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558692
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558767
2-Propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 176953258
(2R,3R,4S)-2-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 176953451
2-Butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;methanol
CID 177015202
CID 177015237
CID 177015237

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The IUPAC name of 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol (CID 176953573) is 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol.
What is the SMILES notation for 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The canonical SMILES for 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is CCC(C)C1OCC(Oc2cncc(C(F)(F)F)n2)C(O)C1O.
What is the InChIKey of 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
The InChIKey is VOPDOYIQTSIZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-3-7(2)13-12(21)11(20)8(6-22-13)23-10-5-18-4-9(19-10)14(15,16)17/h4-5,7-8,11-13,20-21H,3,6H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol?
2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol has a molecular weight of 336.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 176953573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).