ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

C10H14F2N2O3 — CID 66134140

IUPACethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1CC
InChIInChI=1S/C10H14F2N2O3/c1-3-14-6-13-5-7(14)8(15)10(11,12)9(16)17-4-2/h5-6,8,15H,3-4H2,1-2H3
InChIKeyKWDPVRKJQAFTGO-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.13
Rot. Bonds5

About ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 66134140) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID66134140
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1CC
InChIInChI=1S/C10H14F2N2O3/c1-3-14-6-13-5-7(14)8(15)10(11,12)9(16)17-4-2/h5-6,8,15H,3-4H2,1-2H3
InChIKeyKWDPVRKJQAFTGO-UHFFFAOYSA-N
XLogP1.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (CID 66134140) is ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1cncn1CC.
What is the InChIKey of ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is KWDPVRKJQAFTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-3-14-6-13-5-7(14)8(15)10(11,12)9(16)17-4-2/h5-6,8,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 248.23 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 66134140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).