(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one

C10H9F2NO4 — CID 171187785

IUPAC(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(O)ccc2O)C(F)(F)CO1
InChIInChI=1S/C10H9F2NO4/c11-10(12)4-17-9(16)13-8(10)6-3-5(14)1-2-7(6)15/h1-3,8,14-15H,4H2,(H,13,16)/t8-/m1/s1
InChIKeyZONQHNBBBROZLJ-MRVPVSSYSA-N
MW245.18 g/mol
LogP1.51
Rot. Bonds1

About (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one

(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187785) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187785
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(O)ccc2O)C(F)(F)CO1
InChIInChI=1S/C10H9F2NO4/c11-10(12)4-17-9(16)13-8(10)6-3-5(14)1-2-7(6)15/h1-3,8,14-15H,4H2,(H,13,16)/t8-/m1/s1
InChIKeyZONQHNBBBROZLJ-MRVPVSSYSA-N
XLogP1.51
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187785) is (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@H](c2cc(O)ccc2O)C(F)(F)CO1.
What is the InChIKey of (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is ZONQHNBBBROZLJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c11-10(12)4-17-9(16)13-8(10)6-3-5(14)1-2-7(6)15/h1-3,8,14-15H,4H2,(H,13,16)/t8-/m1/s1.
What are the key properties of (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 245.18 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).