methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate

C8H6F6N2O3 — CID 155928147

IUPACmethyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(F)(F)C(F)OC(F)(F)F)cn1
InChIInChI=1S/C8H6F6N2O3/c1-18-5(17)4-2-16(3-15-4)7(10,11)6(9)19-8(12,13)14/h2-3,6H,1H3
InChIKeyCHBFFVBAJBCMAB-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.05
Rot. Bonds4

About methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate

methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate (PubChem CID 155928147) has the molecular formula C8H6F6N2O3 and a molecular weight of 292.14 g/mol. Its IUPAC name is methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate
PubChem CID155928147
Molecular FormulaC8H6F6N2O3
Molecular Weight292.14 g/mol
Exact Mass292.03
IUPAC Namemethyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(C(F)(F)C(F)OC(F)(F)F)cn1
InChIInChI=1S/C8H6F6N2O3/c1-18-5(17)4-2-16(3-15-4)7(10,11)6(9)19-8(12,13)14/h2-3,6H,1H3
InChIKeyCHBFFVBAJBCMAB-UHFFFAOYSA-N
XLogP2.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate (CID 155928147) is methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate is COC(=O)c1cn(C(F)(F)C(F)OC(F)(F)F)cn1.
What is the InChIKey of methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate?
The InChIKey is CHBFFVBAJBCMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O3/c1-18-5(17)4-2-16(3-15-4)7(10,11)6(9)19-8(12,13)14/h2-3,6H,1H3.
What are the key properties of methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate?
methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate has a molecular weight of 292.14 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155928147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).