methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate

C13H11F3N2O3 — CID 44818306

IUPACmethyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C13H11F3N2O3/c1-18-10(12(19)20-2)7-17-11(18)8-3-5-9(6-4-8)21-13(14,15)16/h3-7H,1-2H3
InChIKeyBMQPDDVKMDKPMR-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate

methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate (PubChem CID 44818306) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
PubChem CID44818306
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Namemethyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C13H11F3N2O3/c1-18-10(12(19)20-2)7-17-11(18)8-3-5-9(6-4-8)21-13(14,15)16/h3-7H,1-2H3
InChIKeyBMQPDDVKMDKPMR-UHFFFAOYSA-N
XLogP2.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate (CID 44818306) is methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate is COC(=O)c1cnc(-c2ccc(OC(F)(F)F)cc2)n1C.
What is the InChIKey of methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
The InChIKey is BMQPDDVKMDKPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-18-10(12(19)20-2)7-17-11(18)8-3-5-9(6-4-8)21-13(14,15)16/h3-7H,1-2H3.
What are the key properties of methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate?
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 44818306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).