2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide

C11H14F3IN4O2 — CID 154652237

IUPAC2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide
SMILESC[n+]1ccn(C(=O)N2CCN(C(=O)C(F)(F)F)CC2)c1.[I-]
InChIInChI=1S/C11H14F3N4O2.HI/c1-15-2-3-18(8-15)10(20)17-6-4-16(5-7-17)9(19)11(12,13)14;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1
InChIKeyYVHRGBRDXTVAPG-UHFFFAOYSA-M
MW418.16 g/mol
LogP-3.01
Rot. Bonds

About 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide

2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide (PubChem CID 154652237) has the molecular formula C11H14F3IN4O2 and a molecular weight of 418.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide
PubChem CID154652237
Molecular FormulaC11H14F3IN4O2
Molecular Weight418.16 g/mol
Exact Mass418.01
IUPAC Name2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide
SMILESC[n+]1ccn(C(=O)N2CCN(C(=O)C(F)(F)F)CC2)c1.[I-]
InChIInChI=1S/C11H14F3N4O2.HI/c1-15-2-3-18(8-15)10(20)17-6-4-16(5-7-17)9(19)11(12,13)14;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1
InChIKeyYVHRGBRDXTVAPG-UHFFFAOYSA-M
XLogP-3.01
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide?
The IUPAC name of 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide (CID 154652237) is 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide is C[n+]1ccn(C(=O)N2CCN(C(=O)C(F)(F)F)CC2)c1.[I-].
What is the InChIKey of 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide?
The InChIKey is YVHRGBRDXTVAPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F3N4O2.HI/c1-15-2-3-18(8-15)10(20)17-6-4-16(5-7-17)9(19)11(12,13)14;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide?
2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide has a molecular weight of 418.16 g/mol, XLogP of -3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]ethanone iodide is sourced from PubChem (CID 154652237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).