2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid

C8H12F2O4 — CID 63740791

IUPAC2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)C1CCCOC1
InChIInChI=1S/C8H12F2O4/c9-8(10,7(12)13)6(11)5-2-1-3-14-4-5/h5-6,11H,1-4H2,(H,12,13)
InChIKeyXVDRHNHWELIMGX-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.49
Rot. Bonds3

About 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid

2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid (PubChem CID 63740791) has the molecular formula C8H12F2O4 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid
PubChem CID63740791
Molecular FormulaC8H12F2O4
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)C1CCCOC1
InChIInChI=1S/C8H12F2O4/c9-8(10,7(12)13)6(11)5-2-1-3-14-4-5/h5-6,11H,1-4H2,(H,12,13)
InChIKeyXVDRHNHWELIMGX-UHFFFAOYSA-N
XLogP0.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid (CID 63740791) is 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid is O=C(O)C(F)(F)C(O)C1CCCOC1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid?
The InChIKey is XVDRHNHWELIMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4/c9-8(10,7(12)13)6(11)5-2-1-3-14-4-5/h5-6,11H,1-4H2,(H,12,13).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid has a molecular weight of 210.18 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid is sourced from PubChem (CID 63740791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).