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

C12H9F3N2O2 — CID 68882567

IUPAC[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)n1ccnc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-9(2-4-10)7-19-11(18)17-6-5-16-8-17/h1-6,8H,7H2
InChIKeyMAEZLMYBHFOWHP-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.09
Rot. Bonds2

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

[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate (PubChem CID 68882567) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate
PubChem CID68882567
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)n1ccnc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-9(2-4-10)7-19-11(18)17-6-5-16-8-17/h1-6,8H,7H2
InChIKeyMAEZLMYBHFOWHP-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate (CID 68882567) is [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)n1ccnc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate?
The InChIKey is MAEZLMYBHFOWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-9(2-4-10)7-19-11(18)17-6-5-16-8-17/h1-6,8H,7H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate?
[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 68882567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).