methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate

C12H9F3N2O2 — CID 57407794

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)9-6-16-10(17-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyHHILRDZALIUGHO-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.88
Rot. Bonds2

About methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate

methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (PubChem CID 57407794) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
PubChem CID57407794
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)9-6-16-10(17-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyHHILRDZALIUGHO-UHFFFAOYSA-N
XLogP2.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[4-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (CID 57407794) is methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is HHILRDZALIUGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-11(18)9-6-16-10(17-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 57407794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).