N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide

C6H6F3N3O2 — CID 115492008

IUPACN-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide
SMILESO=C(NOCC(F)(F)F)n1ccnc1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-11-5(13)12-2-1-10-4-12/h1-2,4H,3H2,(H,11,13)
InChIKeyLEBYFLYYDIASQJ-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.93
Rot. Bonds2

About N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide

N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide (PubChem CID 115492008) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide
PubChem CID115492008
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC NameN-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide
SMILESO=C(NOCC(F)(F)F)n1ccnc1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-11-5(13)12-2-1-10-4-12/h1-2,4H,3H2,(H,11,13)
InChIKeyLEBYFLYYDIASQJ-UHFFFAOYSA-N
XLogP0.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide (CID 115492008) is N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide is O=C(NOCC(F)(F)F)n1ccnc1.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide?
The InChIKey is LEBYFLYYDIASQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-11-5(13)12-2-1-10-4-12/h1-2,4H,3H2,(H,11,13).
What are the key properties of N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide?
N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide has a molecular weight of 209.13 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)imidazole-1-carboxamide is sourced from PubChem (CID 115492008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).