(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride

C11H12ClF2NO3 — CID 171187228

IUPAC(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc([C@@H]2NC(=O)OCC2(F)F)ccc1O.Cl
InChIInChI=1S/C11H11F2NO3.ClH/c1-6-4-7(2-3-8(6)15)9-11(12,13)5-17-10(16)14-9;/h2-4,9,15H,5H2,1H3,(H,14,16);1H/t9-;/m0./s1
InChIKeySWHNVUQNAZXWJX-FVGYRXGTSA-N
MW279.67 g/mol
LogP2.54
Rot. Bonds1

About (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187228) has the molecular formula C11H12ClF2NO3 and a molecular weight of 279.67 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187228
Molecular FormulaC11H12ClF2NO3
Molecular Weight279.67 g/mol
Exact Mass279.05
IUPAC Name(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc([C@@H]2NC(=O)OCC2(F)F)ccc1O.Cl
InChIInChI=1S/C11H11F2NO3.ClH/c1-6-4-7(2-3-8(6)15)9-11(12,13)5-17-10(16)14-9;/h2-4,9,15H,5H2,1H3,(H,14,16);1H/t9-;/m0./s1
InChIKeySWHNVUQNAZXWJX-FVGYRXGTSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186589
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187228) is (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride is Cc1cc([C@@H]2NC(=O)OCC2(F)F)ccc1O.Cl.
What is the InChIKey of (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is SWHNVUQNAZXWJX-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F2NO3.ClH/c1-6-4-7(2-3-8(6)15)9-11(12,13)5-17-10(16)14-9;/h2-4,9,15H,5H2,1H3,(H,14,16);1H/t9-;/m0./s1.
What are the key properties of (4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 279.67 g/mol, XLogP of 2.54, 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-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).