ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate

C9H14F2O4 — CID 62396973

IUPACethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)C1CCOC1
InChIInChI=1S/C9H14F2O4/c1-2-15-8(13)9(10,11)7(12)6-3-4-14-5-6/h6-7,12H,2-5H2,1H3
InChIKeyKCZPFLGSOGWUMR-UHFFFAOYSA-N
MW224.20 g/mol
LogP0.58
Rot. Bonds4

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

ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate (PubChem CID 62396973) has the molecular formula C9H14F2O4 and a molecular weight of 224.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate
PubChem CID62396973
Molecular FormulaC9H14F2O4
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)C1CCOC1
InChIInChI=1S/C9H14F2O4/c1-2-15-8(13)9(10,11)7(12)6-3-4-14-5-6/h6-7,12H,2-5H2,1H3
InChIKeyKCZPFLGSOGWUMR-UHFFFAOYSA-N
XLogP0.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate (CID 62396973) is ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate is CCOC(=O)C(F)(F)C(O)C1CCOC1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate?
The InChIKey is KCZPFLGSOGWUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4/c1-2-15-8(13)9(10,11)7(12)6-3-4-14-5-6/h6-7,12H,2-5H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate has a molecular weight of 224.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate is sourced from PubChem (CID 62396973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).