1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole

C6H9F3N2 — CID 175549515

IUPAC1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole
SMILESCN1C=CN(C(F)C(F)F)C1
InChIInChI=1S/C6H9F3N2/c1-10-2-3-11(4-10)6(9)5(7)8/h2-3,5-6H,4H2,1H3
InChIKeyJULAYRIPHOPKLM-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.22
Rot. Bonds2

About 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole

1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole (PubChem CID 175549515) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole
PubChem CID175549515
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole
SMILESCN1C=CN(C(F)C(F)F)C1
InChIInChI=1S/C6H9F3N2/c1-10-2-3-11(4-10)6(9)5(7)8/h2-3,5-6H,4H2,1H3
InChIKeyJULAYRIPHOPKLM-UHFFFAOYSA-N
XLogP1.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole?
The IUPAC name of 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole (CID 175549515) is 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole.
What is the SMILES notation for 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole?
The canonical SMILES for 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole is CN1C=CN(C(F)C(F)F)C1.
What is the InChIKey of 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole?
The InChIKey is JULAYRIPHOPKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2/c1-10-2-3-11(4-10)6(9)5(7)8/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole?
1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole has a molecular weight of 166.15 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2,2-trifluoroethyl)-2H-imidazole is sourced from PubChem (CID 175549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).