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

C13H19F6N4O2+ — CID 134348316

IUPAC2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide
SMILESO=C(NCCC[N+]1(CCCNC(=O)C(F)(F)F)C=CNC1)C(F)(F)F
InChIInChI=1S/C13H18F6N4O2/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)/p+1
InChIKeyAWAIXVFRXSSPTJ-UHFFFAOYSA-O
MW377.31 g/mol
LogP0.97
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

2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide (PubChem CID 134348316) has the molecular formula C13H19F6N4O2+ and a molecular weight of 377.31 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.

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
PubChem CID134348316
Molecular FormulaC13H19F6N4O2+
Molecular Weight377.31 g/mol
Exact Mass377.14
IUPAC Name2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide
SMILESO=C(NCCC[N+]1(CCCNC(=O)C(F)(F)F)C=CNC1)C(F)(F)F
InChIInChI=1S/C13H18F6N4O2/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)/p+1
InChIKeyAWAIXVFRXSSPTJ-UHFFFAOYSA-O
XLogP0.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 50.97
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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Related Compounds

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
N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide
CID 89269343
N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride
CID 162300042

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?
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 (CID 134348316) is 2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide.
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?
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 is O=C(NCCC[N+]1(CCCNC(=O)C(F)(F)F)C=CNC1)C(F)(F)F.
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?
The InChIKey is AWAIXVFRXSSPTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18F6N4O2/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)/p+1.
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?
2,2,2-trifluoro-N-[3-[3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]-1,2-dihydroimidazol-3-ium-3-yl]propyl]acetamide has a molecular weight of 377.31 g/mol, XLogP of 0.97, 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 is sourced from PubChem (CID 134348316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).