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

C13H11F3N3O2S+ — CID 121300140

IUPAC2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[n+]2cc[nH]c2C1
InChIInChI=1S/C13H10F3N3O2S/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/h1-4H,5-7H2/p+1
InChIKeyPDJCVAVILOVRBX-UHFFFAOYSA-O
MW330.31 g/mol
LogP1.76
Rot. Bonds2

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

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 121300140) has the molecular formula C13H11F3N3O2S+ and a molecular weight of 330.31 g/mol. Its IUPAC name is 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 Name2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
PubChem CID121300140
Molecular FormulaC13H11F3N3O2S+
Molecular Weight330.31 g/mol
Exact Mass330.05
IUPAC Name2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone
SMILESO=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[n+]2cc[nH]c2C1
InChIInChI=1S/C13H10F3N3O2S/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/h1-4H,5-7H2/p+1
InChIKeyPDJCVAVILOVRBX-UHFFFAOYSA-O
XLogP1.76
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-[5-(4-cyclopropylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 87353169
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone
CID 171928316
2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 69184024
2,2,2-trifluoro-1-[5-(2-methylpiperidine-1-carbonyl)thiophen-2-yl]ethanone
CID 91232807
2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 67315412
2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[5-(4-methyl-3-phenylpiperazin-4-ium-1-carbonyl)thiophen-2-yl]ethanone
CID 87352969
2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 87353086
2,2,2-trifluoro-1-[5-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]ethanone
CID 67315230
[1-(2-methylphenyl)-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87353235
1-[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
CID 171932303
2,2,2-trifluoro-1-[5-[3-(piperidine-1-carbonyl)phenyl]thiophen-2-yl]ethanone
CID 68507690

Frequently Asked Questions

What is the IUPAC name of 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 2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone (CID 121300140) is 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 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 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(c1ccc(C(=O)C(F)(F)F)s1)N1CC[n+]2cc[nH]c2C1.
What is the InChIKey of 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 PDJCVAVILOVRBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10F3N3O2S/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/h1-4H,5-7H2/p+1.
What are the key properties of 2,2,2-trifluoro-1-[5-(1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-carbonyl)thiophen-2-yl]ethanone?
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 330.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 121300140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).