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

C10H9F2NO3 — CID 171186128

IUPAC(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)cc2)C(F)(F)CO1
InChIInChI=1S/C10H9F2NO3/c11-10(12)5-16-9(15)13-8(10)6-1-3-7(14)4-2-6/h1-4,8,14H,5H2,(H,13,15)/t8-/m0/s1
InChIKeyXKKPKRVNRHLYHJ-QMMMGPOBSA-N
MW229.18 g/mol
LogP1.81
Rot. Bonds1

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

(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one (PubChem CID 171186128) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
PubChem CID171186128
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)cc2)C(F)(F)CO1
InChIInChI=1S/C10H9F2NO3/c11-10(12)5-16-9(15)13-8(10)6-1-3-7(14)4-2-6/h1-4,8,14H,5H2,(H,13,15)/t8-/m0/s1
InChIKeyXKKPKRVNRHLYHJ-QMMMGPOBSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
CID 171187582
4-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
CID 171186105
(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186589
(4R)-5,5-difluoro-4-(4-propan-2-ylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187698
(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187785
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228
[4-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]phenyl] acetate
CID 171186983
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187558
(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188291
(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187755

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one (CID 171186128) is (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one is O=C1N[C@@H](c2ccc(O)cc2)C(F)(F)CO1.
What is the InChIKey of (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is XKKPKRVNRHLYHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F2NO3/c11-10(12)5-16-9(15)13-8(10)6-1-3-7(14)4-2-6/h1-4,8,14H,5H2,(H,13,15)/t8-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one?
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 229.18 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171186128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).