2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate

C9H10F2N2O4 — CID 58400471

IUPAC2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate
SMILESCC(F)(F)C(=O)OCCOC(=O)n1ccnc1
InChIInChI=1S/C9H10F2N2O4/c1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13/h2-3,6H,4-5H2,1H3
InChIKeyCAFHYKXLXVZJGV-UHFFFAOYSA-N
MW248.18 g/mol
LogP1.07
Rot. Bonds4

About 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate

2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate (PubChem CID 58400471) has the molecular formula C9H10F2N2O4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate
PubChem CID58400471
Molecular FormulaC9H10F2N2O4
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate
SMILESCC(F)(F)C(=O)OCCOC(=O)n1ccnc1
InChIInChI=1S/C9H10F2N2O4/c1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13/h2-3,6H,4-5H2,1H3
InChIKeyCAFHYKXLXVZJGV-UHFFFAOYSA-N
XLogP1.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate?
The IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate (CID 58400471) is 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate.
What is the SMILES notation for 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate?
The canonical SMILES for 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate is CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.
What is the InChIKey of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate?
The InChIKey is CAFHYKXLXVZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4/c1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate?
2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate has a molecular weight of 248.18 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate is sourced from PubChem (CID 58400471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).