3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide

C10H15F3IN3O — CID 55008679

IUPAC3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide
SMILESCCCN(CC(F)(F)F)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C10H15F3N3O.HI/c1-3-4-15(7-10(11,12)13)9(17)16-6-5-14(2)8-16;/h5-6,8H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyGZIOLGHRJAUIFC-UHFFFAOYSA-M
MW377.15 g/mol
LogP-1.44
Rot. Bonds3

About 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide

3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide (PubChem CID 55008679) has the molecular formula C10H15F3IN3O and a molecular weight of 377.15 g/mol. Its IUPAC name is 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide.

Molecular Properties

Compound Name3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide
PubChem CID55008679
Molecular FormulaC10H15F3IN3O
Molecular Weight377.15 g/mol
Exact Mass377.02
IUPAC Name3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide
SMILESCCCN(CC(F)(F)F)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C10H15F3N3O.HI/c1-3-4-15(7-10(11,12)13)9(17)16-6-5-14(2)8-16;/h5-6,8H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyGZIOLGHRJAUIFC-UHFFFAOYSA-M
XLogP-1.44
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
CID 82960510
3-methyl-N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazol-3-ium-1-carboxamide iodide
CID 171379262
N-ethyl-N-(2-methoxyethyl)-3-methylimidazol-3-ium-1-carboxamide
CID 61446685
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558
N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
CID 107400301
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
(2S)-2-amino-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146661
N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60756977
3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 116655130
(2S)-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55009567
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 175589463
1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
CID 174755182

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide?
The IUPAC name of 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide (CID 55008679) is 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide.
What is the SMILES notation for 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide?
The canonical SMILES for 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide is CCCN(CC(F)(F)F)C(=O)n1cc[n+](C)c1.[I-].
What is the InChIKey of 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide?
The InChIKey is GZIOLGHRJAUIFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15F3N3O.HI/c1-3-4-15(7-10(11,12)13)9(17)16-6-5-14(2)8-16;/h5-6,8H,3-4,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide?
3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide has a molecular weight of 377.15 g/mol, XLogP of -1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide is sourced from PubChem (CID 55008679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).