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

C9H12F2N2O3 — CID 66119243

IUPACethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1C
InChIInChI=1S/C9H12F2N2O3/c1-3-16-8(15)9(10,11)7(14)6-4-12-5-13(6)2/h4-5,7,14H,3H2,1-2H3
InChIKeyVXJLBSZQQCXKHF-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.65
Rot. Bonds4

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

ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 66119243) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
PubChem CID66119243
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1C
InChIInChI=1S/C9H12F2N2O3/c1-3-16-8(15)9(10,11)7(14)6-4-12-5-13(6)2/h4-5,7,14H,3H2,1-2H3
InChIKeyVXJLBSZQQCXKHF-UHFFFAOYSA-N
XLogP0.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.65
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-methylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate (CID 66119243) is ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate is CCOC(=O)C(F)(F)C(O)c1cncn1C.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is VXJLBSZQQCXKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-3-16-8(15)9(10,11)7(14)6-4-12-5-13(6)2/h4-5,7,14H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 234.20 g/mol, XLogP of 0.65, 4 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-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 66119243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).