2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide

C13H19BrF6N4O2 — CID 134348315

IUPAC2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide
SMILESO=C(NCCC[N+]1(CCCNC(=O)C(F)(F)F)C=CNC1)C(F)(F)F.[Br-]
InChIInChI=1S/C13H18F6N4O2.BrH/c14-12(15,16)10(24)21-3-1-6-23(8-5-20-9-23)7-2-4-22-11(25)13(17,18)19;/h5,8,20H,1-4,6-7,9H2,(H-,21,22,24,25);1H
InChIKeyHFBQKHKUPYCMKQ-UHFFFAOYSA-N
MW457.21 g/mol
LogP-2.02
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide

2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide (PubChem CID 134348315) has the molecular formula C13H19BrF6N4O2 and a molecular weight of 457.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide
PubChem CID134348315
Molecular FormulaC13H19BrF6N4O2
Molecular Weight457.21 g/mol
Exact Mass456.06
IUPAC Name2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide
SMILESO=C(NCCC[N+]1(CCCNC(=O)C(F)(F)F)C=CNC1)C(F)(F)F.[Br-]
InChIInChI=1S/C13H18F6N4O2.BrH/c14-12(15,16)10(24)21-3-1-6-23(8-5-20-9-23)7-2-4-22-11(25)13(17,18)19;/h5,8,20H,1-4,6-7,9H2,(H-,21,22,24,25);1H
InChIKeyHFBQKHKUPYCMKQ-UHFFFAOYSA-N
XLogP-2.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.21
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide (CID 134348315) is 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide is O=C(NCCC[N+]1(CCCNC(=O)C(F)(F)F)C=CNC1)C(F)(F)F.[Br-].
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide?
The InChIKey is HFBQKHKUPYCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N4O2.BrH/c14-12(15,16)10(24)21-3-1-6-23(8-5-20-9-23)7-2-4-22-11(25)13(17,18)19;/h5,8,20H,1-4,6-7,9H2,(H-,21,22,24,25);1H.
What are the key properties of 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide?
2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide has a molecular weight of 457.21 g/mol, XLogP of -2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide bromide is sourced from PubChem (CID 134348315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).