(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

C11H11BrClF2NO2 — CID 171187988

IUPAC(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCc1ccc([C@H]2NC(=O)OCC2(F)F)cc1Br.Cl
InChIInChI=1S/C11H10BrF2NO2.ClH/c1-6-2-3-7(4-8(6)12)9-11(13,14)5-17-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m1./s1
InChIKeyDYHLXZSWUNBWFY-SBSPUUFOSA-N
MW342.57 g/mol
LogP3.60
Rot. Bonds1

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

(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187988) has the molecular formula C11H11BrClF2NO2 and a molecular weight of 342.57 g/mol. Its IUPAC name is (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187988
Molecular FormulaC11H11BrClF2NO2
Molecular Weight342.57 g/mol
Exact Mass340.96
IUPAC Name(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCc1ccc([C@H]2NC(=O)OCC2(F)F)cc1Br.Cl
InChIInChI=1S/C11H10BrF2NO2.ClH/c1-6-2-3-7(4-8(6)12)9-11(13,14)5-17-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m1./s1
InChIKeyDYHLXZSWUNBWFY-SBSPUUFOSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171187988) is (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is Cc1ccc([C@H]2NC(=O)OCC2(F)F)cc1Br.Cl.
What is the InChIKey of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is DYHLXZSWUNBWFY-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H10BrF2NO2.ClH/c1-6-2-3-7(4-8(6)12)9-11(13,14)5-17-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m1./s1.
What are the key properties of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 342.57 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).