2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

C15H20F3N3O3 — CID 178007578

IUPAC2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C#CC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C10H16O3.C5H4F3N3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9;6-5(7,8)3-1-10-2-4(9)11-3/h7-12H,5-6H2,1-2H3;1-2H,(H2,9,11)
InChIKeyAIGKULRYYLCXJM-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.23
Rot. Bonds

About 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine

2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 178007578) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID178007578
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC(C)C#CC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C10H16O3.C5H4F3N3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9;6-5(7,8)3-1-10-2-4(9)11-3/h7-12H,5-6H2,1-2H3;1-2H,(H2,9,11)
InChIKeyAIGKULRYYLCXJM-UHFFFAOYSA-N
XLogP1.23
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222175
(2R,3R,4R)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167222182
(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167448081
(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-N-[6-(trifluoromethyl)pyrazin-2-yl]oxane-3-carbonitrilium
CID 167448132
(2R,3R,4R)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 167448159
(2R,3R,4R)-2-[(propan-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 169581991
(2R,3R,4R,5S)-2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171399995
2-(Hydroxymethyl)-1-propan-2-ylpiperidine-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171556563
2-(Aminomethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171556765
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557365
(2R,3R,4R,5S)-2-ethynyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557531

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine (CID 178007578) is 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is CC(C)C#CC1OCCC(O)C1O.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is AIGKULRYYLCXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3.C5H4F3N3/c1-7(2)3-4-9-10(12)8(11)5-6-13-9;6-5(7,8)3-1-10-2-4(9)11-3/h7-12H,5-6H2,1-2H3;1-2H,(H2,9,11).
What are the key properties of 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine?
2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 347.34 g/mol, XLogP of 1.23, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-1-ynyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 178007578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).