2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide

C15H18F3IN2O — CID 176690872

IUPAC2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide
SMILESCC.Cc1cc(C)cc(Oc2cnc(C(F)(F)F)cn2)c1.I
InChIInChI=1S/C13H11F3N2O.C2H6.HI/c1-8-3-9(2)5-10(4-8)19-12-7-17-11(6-18-12)13(14,15)16;1-2;/h3-7H,1-2H3;1-2H3;1H
InChIKeyYGIWHYNYBWZHQC-UHFFFAOYSA-N
MW426.22 g/mol
LogP5.55
Rot. Bonds2

About 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide

2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide (PubChem CID 176690872) has the molecular formula C15H18F3IN2O and a molecular weight of 426.22 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide
PubChem CID176690872
Molecular FormulaC15H18F3IN2O
Molecular Weight426.22 g/mol
Exact Mass426.04
IUPAC Name2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide
SMILESCC.Cc1cc(C)cc(Oc2cnc(C(F)(F)F)cn2)c1.I
InChIInChI=1S/C13H11F3N2O.C2H6.HI/c1-8-3-9(2)5-10(4-8)19-12-7-17-11(6-18-12)13(14,15)16;1-2;/h3-7H,1-2H3;1-2H3;1H
InChIKeyYGIWHYNYBWZHQC-UHFFFAOYSA-N
XLogP5.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Isobutyl-3-methyl-2-phenoxypyrazine
CID 528137
3-[3-(Trifluoromethyl)phenoxy]pyrazine-2-carbonitrile
CID 2821109
N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide
CID 2822034
4-[(6-Methylpyrazin-2-yl)oxy]benzylamine
CID 24229693
3-Methyl-5-(3-methylpentyl)-2-phenoxypyrazine
CID 44327248
2-Phenoxy-5-propan-2-ylpyrazine
CID 44328027
2,5-Dimethyl-3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine
CID 56707534
N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide
CID 135983232
2-(2-phenoxyethoxy)-3-[(E)-2-phenylethenyl]pyrazine
CID 172436217
2-(4-(Isothiocyanatomethyl)phenoxy)-6-methylpyrazine
CID 118524782
5,6-Dihydro-[1]benzoxepino[2,3-b]pyrazine
CID 134206116
3-[2-Fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-2,5-dimethylpyrazine
CID 56718895

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide (CID 176690872) is 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide is CC.Cc1cc(C)cc(Oc2cnc(C(F)(F)F)cn2)c1.I.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide?
The InChIKey is YGIWHYNYBWZHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O.C2H6.HI/c1-8-3-9(2)5-10(4-8)19-12-7-17-11(6-18-12)13(14,15)16;1-2;/h3-7H,1-2H3;1-2H3;1H.
What are the key properties of 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide?
2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide has a molecular weight of 426.22 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-5-(trifluoromethyl)pyrazine;ethane;hydroiodide is sourced from PubChem (CID 176690872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).