ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate

C14H21FN2O3 — CID 139574812

IUPACethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
SMILESCCOC(=O)C(F)n1c(CC)cnc1C1CCOCC1
InChIInChI=1S/C14H21FN2O3/c1-3-11-9-16-13(10-5-7-19-8-6-10)17(11)12(15)14(18)20-4-2/h9-10,12H,3-8H2,1-2H3
InChIKeyQYRSMBOOMGZBFU-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate

ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate (PubChem CID 139574812) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
PubChem CID139574812
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Nameethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
SMILESCCOC(=O)C(F)n1c(CC)cnc1C1CCOCC1
InChIInChI=1S/C14H21FN2O3/c1-3-11-9-16-13(10-5-7-19-8-6-10)17(11)12(15)14(18)20-4-2/h9-10,12H,3-8H2,1-2H3
InChIKeyQYRSMBOOMGZBFU-UHFFFAOYSA-N
XLogP2.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate (CID 139574812) is ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate is CCOC(=O)C(F)n1c(CC)cnc1C1CCOCC1.
What is the InChIKey of ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
The InChIKey is QYRSMBOOMGZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-3-11-9-16-13(10-5-7-19-8-6-10)17(11)12(15)14(18)20-4-2/h9-10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate has a molecular weight of 284.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-ethyl-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate is sourced from PubChem (CID 139574812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).