(5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one

C13H15BrFNO2 — CID 58155211

IUPAC(5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one
SMILESCC1(C)OCC(=O)N[C@]1(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO2/c1-12(2)13(3,16-11(17)7-18-12)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyIAURJAXKMDTPTH-CYBMUJFWSA-N
MW316.17 g/mol
LogP2.73
Rot. Bonds1

About (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one

(5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one (PubChem CID 58155211) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one.

Molecular Properties

Compound Name(5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one
PubChem CID58155211
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name(5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one
SMILESCC1(C)OCC(=O)N[C@]1(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO2/c1-12(2)13(3,16-11(17)7-18-12)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyIAURJAXKMDTPTH-CYBMUJFWSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)cyclopropyl]-2-ethoxyacetamide
CID 72004146
(5R)-5-(3-bromophenyl)-5-methylmorpholin-3-one
CID 60200872
3-(5-Bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione
CID 57495974
5-(5-Bromo-2,4-difluorophenyl)-6-hydroxy-5-methylmorpholin-3-one
CID 57495975
(2R,5S)-2-benzyl-5-(5-bromo-2-fluoro-phenyl)-5-methyl-morpholin-3-one
CID 58155180
5-(5-Bromo-2-fluorophenyl)-5-methylmorpholin-3-one
CID 58155262
(R)-5-(5-bromo-2-fluoro-phenyl)-5-methyl-morpholin-3-one
CID 58155287
(RS)-5-(5-bromo-2-fluoro-phenyl)-5-cyclopropyl-morpholin-3-one
CID 58155298
(5R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-phenylmorpholin-3-one
CID 58155307
(R)-3-(5-bromo-2-fluoro-phenyl)-3-methyl-[1,4]oxazepan-5-one
CID 58562938
(R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
CID 58562968
(S)-5-(5-Bromo-2-fluoro-phenyl)-5,7,7-trimethyl-[1,4]oxazepan-3-one
CID 58563092

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one?
The IUPAC name of (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one (CID 58155211) is (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one.
What is the SMILES notation for (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one?
The canonical SMILES for (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one is CC1(C)OCC(=O)N[C@]1(C)c1cc(Br)ccc1F.
What is the InChIKey of (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one?
The InChIKey is IAURJAXKMDTPTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-12(2)13(3,16-11(17)7-18-12)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one?
(5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one has a molecular weight of 316.17 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-bromo-2-fluorophenyl)-5,6,6-trimethylmorpholin-3-one is sourced from PubChem (CID 58155211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).