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

C11H16F2N2O3 — CID 66131650

IUPACethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate
SMILESCCCn1cncc1C(O)C(F)(F)C(=O)OCC
InChIInChI=1S/C11H16F2N2O3/c1-3-5-15-7-14-6-8(15)9(16)11(12,13)10(17)18-4-2/h6-7,9,16H,3-5H2,1-2H3
InChIKeyQWEXOUVLNNIIQE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.52
Rot. Bonds6

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

ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate (PubChem CID 66131650) 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-propylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate
PubChem CID66131650
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate
SMILESCCCn1cncc1C(O)C(F)(F)C(=O)OCC
InChIInChI=1S/C11H16F2N2O3/c1-3-5-15-7-14-6-8(15)9(16)11(12,13)10(17)18-4-2/h6-7,9,16H,3-5H2,1-2H3
InChIKeyQWEXOUVLNNIIQE-UHFFFAOYSA-N
XLogP1.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.52
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-propylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate (CID 66131650) is ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate is CCCn1cncc1C(O)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate?
The InChIKey is QWEXOUVLNNIIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-3-5-15-7-14-6-8(15)9(16)11(12,13)10(17)18-4-2/h6-7,9,16H,3-5H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate has a molecular weight of 262.26 g/mol, XLogP of 1.52, 6 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-propylimidazol-4-yl)propanoate is sourced from PubChem (CID 66131650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).