ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

C28H26F6N4O4 — CID 139095846

IUPACethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2C)[nH]c1C(F)(F)F.CCOC(=O)c1nc(-c2ccccc2C)[nH]c1C(F)(F)F
InChIInChI=1S/2C14H13F3N2O2/c2*1-3-21-13(20)10-11(14(15,16)17)19-12(18-10)9-7-5-4-6-8(9)2/h2*4-7H,3H2,1-2H3,(H,18,19)
InChIKeyKSBSWWAXSMBIIM-UHFFFAOYSA-N
MW596.53 g/mol
LogP7.16
Rot. Bonds6

About ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 139095846) has the molecular formula C28H26F6N4O4 and a molecular weight of 596.53 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID139095846
Molecular FormulaC28H26F6N4O4
Molecular Weight596.53 g/mol
Exact Mass596.19
IUPAC Nameethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2C)[nH]c1C(F)(F)F.CCOC(=O)c1nc(-c2ccccc2C)[nH]c1C(F)(F)F
InChIInChI=1S/2C14H13F3N2O2/c2*1-3-21-13(20)10-11(14(15,16)17)19-12(18-10)9-7-5-4-6-8(9)2/h2*4-7H,3H2,1-2H3,(H,18,19)
InChIKeyKSBSWWAXSMBIIM-UHFFFAOYSA-N
XLogP7.16
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.53
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 139095846) is ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2C)[nH]c1C(F)(F)F.CCOC(=O)c1nc(-c2ccccc2C)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is KSBSWWAXSMBIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13F3N2O2/c2*1-3-21-13(20)10-11(14(15,16)17)19-12(18-10)9-7-5-4-6-8(9)2/h2*4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 596.53 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 139095846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).