phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone

C21H17F6N3O5S — CID 121300139

IUPACphenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
SMILESO=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[n+]2cc[nH]c2C1.Oc1ccccc1
InChIInChI=1S/C13H10F3N3O2S.C6H6O.C2HF3O2/c14-13(15,16)11(20)8-1-2-9(22-8)12(21)19-6-5-18-4-3-17-10(18)7-19;7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-4H,5-7H2;1-5,7H;(H,6,7)
InChIKeyMHYKYJRYFYPMCE-UHFFFAOYSA-N
MW537.44 g/mol
LogP2.46
Rot. Bonds2

About phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone

phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone (PubChem CID 121300139) has the molecular formula C21H17F6N3O5S and a molecular weight of 537.44 g/mol. Its IUPAC name is phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Namephenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
PubChem CID121300139
Molecular FormulaC21H17F6N3O5S
Molecular Weight537.44 g/mol
Exact Mass537.08
IUPAC Namephenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
SMILESO=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[n+]2cc[nH]c2C1.Oc1ccccc1
InChIInChI=1S/C13H10F3N3O2S.C6H6O.C2HF3O2/c14-13(15,16)11(20)8-1-2-9(22-8)12(21)19-6-5-18-4-3-17-10(18)7-19;7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-4H,5-7H2;1-5,7H;(H,6,7)
InChIKeyMHYKYJRYFYPMCE-UHFFFAOYSA-N
XLogP2.46
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone?
The IUPAC name of phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone (CID 121300139) is phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone.
What is the SMILES notation for phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone?
The canonical SMILES for phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone is O=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[n+]2cc[nH]c2C1.Oc1ccccc1.
What is the InChIKey of phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone?
The InChIKey is MHYKYJRYFYPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S.C6H6O.C2HF3O2/c14-13(15,16)11(20)8-1-2-9(22-8)12(21)19-6-5-18-4-3-17-10(18)7-19;7-6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-4H,5-7H2;1-5,7H;(H,6,7).
What are the key properties of phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone?
phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone has a molecular weight of 537.44 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 121300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).