(2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate

C8H8F2N2O3 — CID 58400464

IUPAC(2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)n1ccnc1
InChIInChI=1S/C8H8F2N2O3/c1-8(9,10)7(14)15-4-6(13)12-3-2-11-5-12/h2-3,5H,4H2,1H3
InChIKeyZUQQSNAIZWSDBL-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.72
Rot. Bonds3

About (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate

(2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate (PubChem CID 58400464) has the molecular formula C8H8F2N2O3 and a molecular weight of 218.16 g/mol. Its IUPAC name is (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate
PubChem CID58400464
Molecular FormulaC8H8F2N2O3
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Name(2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)n1ccnc1
InChIInChI=1S/C8H8F2N2O3/c1-8(9,10)7(14)15-4-6(13)12-3-2-11-5-12/h2-3,5H,4H2,1H3
InChIKeyZUQQSNAIZWSDBL-UHFFFAOYSA-N
XLogP0.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate?
The IUPAC name of (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate (CID 58400464) is (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate.
What is the SMILES notation for (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate?
The canonical SMILES for (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)n1ccnc1.
What is the InChIKey of (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate?
The InChIKey is ZUQQSNAIZWSDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3/c1-8(9,10)7(14)15-4-6(13)12-3-2-11-5-12/h2-3,5H,4H2,1H3.
What are the key properties of (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate?
(2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate has a molecular weight of 218.16 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-yl-2-oxoethyl) 2,2-difluoropropanoate is sourced from PubChem (CID 58400464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).