(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate

C11H17F3N2O2 — CID 67523444

IUPAC(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
SMILESCCCCN1C=CN(CC)C1OC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O2/c1-3-5-6-16-8-7-15(4-2)10(16)18-9(17)11(12,13)14/h7-8,10H,3-6H2,1-2H3
InChIKeyUEZGPJYHKYMPBJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.28
Rot. Bonds5

About (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate

(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate (PubChem CID 67523444) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
PubChem CID67523444
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
SMILESCCCCN1C=CN(CC)C1OC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O2/c1-3-5-6-16-8-7-15(4-2)10(16)18-9(17)11(12,13)14/h7-8,10H,3-6H2,1-2H3
InChIKeyUEZGPJYHKYMPBJ-UHFFFAOYSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate (CID 67523444) is (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate is CCCCN1C=CN(CC)C1OC(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is UEZGPJYHKYMPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-3-5-6-16-8-7-15(4-2)10(16)18-9(17)11(12,13)14/h7-8,10H,3-6H2,1-2H3.
What are the key properties of (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 266.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67523444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).