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

C10H8F3NO3 — CID 171187611

IUPAC(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cccc(F)c2O)C(F)(F)CO1
InChIInChI=1S/C10H8F3NO3/c11-6-3-1-2-5(7(6)15)8-10(12,13)4-17-9(16)14-8/h1-3,8,15H,4H2,(H,14,16)/t8-/m1/s1
InChIKeyDLYQLTURODNIEE-MRVPVSSYSA-N
MW247.17 g/mol
LogP1.95
Rot. Bonds1

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

(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one (PubChem CID 171187611) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one
PubChem CID171187611
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cccc(F)c2O)C(F)(F)CO1
InChIInChI=1S/C10H8F3NO3/c11-6-3-1-2-5(7(6)15)8-10(12,13)4-17-9(16)14-8/h1-3,8,15H,4H2,(H,14,16)/t8-/m1/s1
InChIKeyDLYQLTURODNIEE-MRVPVSSYSA-N
XLogP1.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3-fluoro-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186147
(4R)-4-(2-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187982
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186274
(4R)-5,5-difluoro-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187816
(4R)-5,5-difluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188534
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4R)-4-(2,4-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187618
(4R)-4-(2-bromophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187559
(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186491
(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186201
(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186851
(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187785

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one (CID 171187611) is (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2cccc(F)c2O)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is DLYQLTURODNIEE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-6-3-1-2-5(7(6)15)8-10(12,13)4-17-9(16)14-8/h1-3,8,15H,4H2,(H,14,16)/t8-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 247.17 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).