propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate

C16H17F3N2O3 — CID 177334618

IUPACpropyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate
SMILESCCCOC(=O)c1cncn1C(C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-3-8-23-15(22)13-9-20-10-21(13)11(2)12-6-4-5-7-14(12)24-16(17,18)19/h4-7,9-11H,3,8H2,1-2H3
InChIKeyVMVXGLBIDFVMCG-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.96
Rot. Bonds6

About propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate

propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate (PubChem CID 177334618) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate
PubChem CID177334618
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Namepropyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate
SMILESCCCOC(=O)c1cncn1C(C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-3-8-23-15(22)13-9-20-10-21(13)11(2)12-6-4-5-7-14(12)24-16(17,18)19/h4-7,9-11H,3,8H2,1-2H3
InChIKeyVMVXGLBIDFVMCG-UHFFFAOYSA-N
XLogP3.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate?
The IUPAC name of propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate (CID 177334618) is propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate?
The canonical SMILES for propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate is CCCOC(=O)c1cncn1C(C)c1ccccc1OC(F)(F)F.
What is the InChIKey of propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate?
The InChIKey is VMVXGLBIDFVMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-3-8-23-15(22)13-9-20-10-21(13)11(2)12-6-4-5-7-14(12)24-16(17,18)19/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate?
propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[1-[2-(trifluoromethoxy)phenyl]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 177334618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).