methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate

C12H9F3N2O3 — CID 107105199

IUPACmethyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C12H9F3N2O3/c1-19-11(18)9-6-16-10(17-9)7-3-2-4-8(5-7)20-12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyVDXCTPPDXPBPRB-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate

methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate (PubChem CID 107105199) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate
PubChem CID107105199
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C12H9F3N2O3/c1-19-11(18)9-6-16-10(17-9)7-3-2-4-8(5-7)20-12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyVDXCTPPDXPBPRB-UHFFFAOYSA-N
XLogP2.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(3,4-dichlorophenyl)-1H-imidazole-5-carboxylate
CID 55050816
methyl 2-(4-fluoro-3-methoxyphenyl)-1H-imidazole-5-carboxylate
CID 114016258
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634030
methyl 6-amino-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylate
CID 133086893
2-(3-ethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252661
methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
CID 115568384
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
4-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 136860130
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate (CID 107105199) is methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2cccc(OC(F)(F)F)c2)[nH]1.
What is the InChIKey of methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is VDXCTPPDXPBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-19-11(18)9-6-16-10(17-9)7-3-2-4-8(5-7)20-12(13,14)15/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate?
methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 107105199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).