2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate

C14H13F3N2O2 — CID 175016924

IUPAC2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate
SMILESCc1cc(CCOC(=O)c2cnc[nH]2)ccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-9-6-10(2-3-11(9)14(15,16)17)4-5-21-13(20)12-7-18-8-19-12/h2-3,6-8H,4-5H2,1H3,(H,18,19)
InChIKeyJOYVJIPLKIHQOX-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.14
Rot. Bonds4

About 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate

2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate (PubChem CID 175016924) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate
PubChem CID175016924
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate
SMILESCc1cc(CCOC(=O)c2cnc[nH]2)ccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-9-6-10(2-3-11(9)14(15,16)17)4-5-21-13(20)12-7-18-8-19-12/h2-3,6-8H,4-5H2,1H3,(H,18,19)
InChIKeyJOYVJIPLKIHQOX-UHFFFAOYSA-N
XLogP3.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate?
The IUPAC name of 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate (CID 175016924) is 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate?
The canonical SMILES for 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate is Cc1cc(CCOC(=O)c2cnc[nH]2)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate?
The InChIKey is JOYVJIPLKIHQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-6-10(2-3-11(9)14(15,16)17)4-5-21-13(20)12-7-18-8-19-12/h2-3,6-8H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate?
2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 175016924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).