1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole

C7H8F6N2O — CID 87104758

IUPAC1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole
SMILESCN1C=CN(C(F)(F)C(F)OC(F)(F)F)C1
InChIInChI=1S/C7H8F6N2O/c1-14-2-3-15(4-14)6(9,10)5(8)16-7(11,12)13/h2-3,5H,4H2,1H3
InChIKeyRZZRCHVKUDGEJV-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.09
Rot. Bonds3

About 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole

1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole (PubChem CID 87104758) has the molecular formula C7H8F6N2O and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole
PubChem CID87104758
Molecular FormulaC7H8F6N2O
Molecular Weight250.14 g/mol
Exact Mass250.05
IUPAC Name1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole
SMILESCN1C=CN(C(F)(F)C(F)OC(F)(F)F)C1
InChIInChI=1S/C7H8F6N2O/c1-14-2-3-15(4-14)6(9,10)5(8)16-7(11,12)13/h2-3,5H,4H2,1H3
InChIKeyRZZRCHVKUDGEJV-UHFFFAOYSA-N
XLogP2.09
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole (CID 87104758) is 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole is CN1C=CN(C(F)(F)C(F)OC(F)(F)F)C1.
What is the InChIKey of 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole?
The InChIKey is RZZRCHVKUDGEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6N2O/c1-14-2-3-15(4-14)6(9,10)5(8)16-7(11,12)13/h2-3,5H,4H2,1H3.
What are the key properties of 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole?
1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole has a molecular weight of 250.14 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-2H-imidazole is sourced from PubChem (CID 87104758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).