(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

C12H13BrClF2NO4 — CID 171186832

IUPAC(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1cc([C@@H]2NC(=O)OCC2(F)F)cc(Br)c1O.Cl
InChIInChI=1S/C12H12BrF2NO4.ClH/c1-2-19-8-4-6(3-7(13)9(8)17)10-12(14,15)5-20-11(18)16-10;/h3-4,10,17H,2,5H2,1H3,(H,16,18);1H/t10-;/m0./s1
InChIKeyLCTZXKGWNUSKMO-PPHPATTJSA-N
MW388.59 g/mol
LogP3.39
Rot. Bonds3

About (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186832) has the molecular formula C12H13BrClF2NO4 and a molecular weight of 388.59 g/mol. Its IUPAC name is (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186832
Molecular FormulaC12H13BrClF2NO4
Molecular Weight388.59 g/mol
Exact Mass386.97
IUPAC Name(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCCOc1cc([C@@H]2NC(=O)OCC2(F)F)cc(Br)c1O.Cl
InChIInChI=1S/C12H12BrF2NO4.ClH/c1-2-19-8-4-6(3-7(13)9(8)17)10-12(14,15)5-20-11(18)16-10;/h3-4,10,17H,2,5H2,1H3,(H,16,18);1H/t10-;/m0./s1
InChIKeyLCTZXKGWNUSKMO-PPHPATTJSA-N
XLogP3.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride with MolForge

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Related Compounds

(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188285
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187755
(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)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188836
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188163
(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186789

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171186832) is (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is CCOc1cc([C@@H]2NC(=O)OCC2(F)F)cc(Br)c1O.Cl.
What is the InChIKey of (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is LCTZXKGWNUSKMO-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12BrF2NO4.ClH/c1-2-19-8-4-6(3-7(13)9(8)17)10-12(14,15)5-20-11(18)16-10;/h3-4,10,17H,2,5H2,1H3,(H,16,18);1H/t10-;/m0./s1.
What are the key properties of (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 388.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).