(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate

C9H13F3N2O2 — CID 67633595

IUPAC(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
SMILESCCN1C=CN(CC)C1OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-3-13-5-6-14(4-2)8(13)16-7(15)9(10,11)12/h5-6,8H,3-4H2,1-2H3
InChIKeyFQLLMDIBSVCIRH-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.50
Rot. Bonds3

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

(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate (PubChem CID 67633595) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
PubChem CID67633595
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
SMILESCCN1C=CN(CC)C1OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-3-13-5-6-14(4-2)8(13)16-7(15)9(10,11)12/h5-6,8H,3-4H2,1-2H3
InChIKeyFQLLMDIBSVCIRH-UHFFFAOYSA-N
XLogP1.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate (CID 67633595) is (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate is CCN1C=CN(CC)C1OC(=O)C(F)(F)F.
What is the InChIKey of (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is FQLLMDIBSVCIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-3-13-5-6-14(4-2)8(13)16-7(15)9(10,11)12/h5-6,8H,3-4H2,1-2H3.
What are the key properties of (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate?
(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67633595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).