ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate

C10H13F3N2O3 — CID 114203731

IUPACethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O3/c1-2-18-9(16)8-5-15(7-14-8)3-4-17-6-10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyPBVFDKCWUAOKOJ-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.64
Rot. Bonds6

About ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate

ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate (PubChem CID 114203731) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
PubChem CID114203731
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Nameethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O3/c1-2-18-9(16)8-5-15(7-14-8)3-4-17-6-10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyPBVFDKCWUAOKOJ-UHFFFAOYSA-N
XLogP1.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate (CID 114203731) is ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CCOCC(F)(F)F)cn1.
What is the InChIKey of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate?
The InChIKey is PBVFDKCWUAOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-2-18-9(16)8-5-15(7-14-8)3-4-17-6-10(11,12)13/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate?
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate has a molecular weight of 266.22 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 114203731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).