2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide

C8H11BrF3N3O — CID 158013274

IUPAC2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide
SMILESO=C(NCCC[n+]1cc[nH]c1)C(F)(F)F.[Br-]
InChIInChI=1S/C8H10F3N3O.BrH/c9-8(10,11)7(15)13-2-1-4-14-5-3-12-6-14;/h3,5-6H,1-2,4H2,(H,13,15);1H
InChIKeyFFDSBVAFAYAYQD-UHFFFAOYSA-N
MW302.09 g/mol
LogP-2.63
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide

2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide (PubChem CID 158013274) has the molecular formula C8H11BrF3N3O and a molecular weight of 302.09 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide
PubChem CID158013274
Molecular FormulaC8H11BrF3N3O
Molecular Weight302.09 g/mol
Exact Mass301.00
IUPAC Name2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide
SMILESO=C(NCCC[n+]1cc[nH]c1)C(F)(F)F.[Br-]
InChIInChI=1S/C8H10F3N3O.BrH/c9-8(10,11)7(15)13-2-1-4-14-5-3-12-6-14;/h3,5-6H,1-2,4H2,(H,13,15);1H
InChIKeyFFDSBVAFAYAYQD-UHFFFAOYSA-N
XLogP-2.63
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 5-2.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide (CID 158013274) is 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide is O=C(NCCC[n+]1cc[nH]c1)C(F)(F)F.[Br-].
What is the InChIKey of 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide?
The InChIKey is FFDSBVAFAYAYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O.BrH/c9-8(10,11)7(15)13-2-1-4-14-5-3-12-6-14;/h3,5-6H,1-2,4H2,(H,13,15);1H.
What are the key properties of 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide?
2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide has a molecular weight of 302.09 g/mol, XLogP of -2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(1H-imidazol-3-ium-3-yl)propyl]acetamide bromide is sourced from PubChem (CID 158013274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).