ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate

C11H16F2N2O3 — CID 66164242

IUPACethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1C(C)C
InChIInChI=1S/C11H16F2N2O3/c1-4-18-10(17)11(12,13)9(16)8-5-14-6-15(8)7(2)3/h5-7,9,16H,4H2,1-3H3
InChIKeyXLUNHVNSKCWZBE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate

ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate (PubChem CID 66164242) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
PubChem CID66164242
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1C(C)C
InChIInChI=1S/C11H16F2N2O3/c1-4-18-10(17)11(12,13)9(16)8-5-14-6-15(8)7(2)3/h5-7,9,16H,4H2,1-3H3
InChIKeyXLUNHVNSKCWZBE-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate (CID 66164242) is ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate is CCOC(=O)C(F)(F)C(O)c1cncn1C(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
The InChIKey is XLUNHVNSKCWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-4-18-10(17)11(12,13)9(16)8-5-14-6-15(8)7(2)3/h5-7,9,16H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate has a molecular weight of 262.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate is sourced from PubChem (CID 66164242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).