3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid

C14H14F2O4 — CID 106470058

IUPAC3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)c2ccccc2)COCCC1=O
InChIInChI=1S/C14H14F2O4/c15-14(16,10-4-2-1-3-5-10)8-13(12(18)19)9-20-7-6-11(13)17/h1-5H,6-9H2,(H,18,19)
InChIKeyOJLANEIBTOSWMG-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.23
Rot. Bonds4

About 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid

3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470058) has the molecular formula C14H14F2O4 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470058
Molecular FormulaC14H14F2O4
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)c2ccccc2)COCCC1=O
InChIInChI=1S/C14H14F2O4/c15-14(16,10-4-2-1-3-5-10)8-13(12(18)19)9-20-7-6-11(13)17/h1-5H,6-9H2,(H,18,19)
InChIKeyOJLANEIBTOSWMG-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid (CID 106470058) is 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid is O=C(O)C1(CC(F)(F)c2ccccc2)COCCC1=O.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is OJLANEIBTOSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O4/c15-14(16,10-4-2-1-3-5-10)8-13(12(18)19)9-20-7-6-11(13)17/h1-5H,6-9H2,(H,18,19).
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid?
3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).