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

C10H8BrF2NO3 — CID 171186589

IUPAC(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)c(Br)c2)C(F)(F)CO1
InChIInChI=1S/C10H8BrF2NO3/c11-6-3-5(1-2-7(6)15)8-10(12,13)4-17-9(16)14-8/h1-3,8,15H,4H2,(H,14,16)/t8-/m0/s1
InChIKeyXZESPHGGSWTTOZ-QMMMGPOBSA-N
MW308.08 g/mol
LogP2.57
Rot. Bonds1

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

(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171186589) has the molecular formula C10H8BrF2NO3 and a molecular weight of 308.08 g/mol. Its IUPAC name is (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171186589
Molecular FormulaC10H8BrF2NO3
Molecular Weight308.08 g/mol
Exact Mass306.97
IUPAC Name(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)c(Br)c2)C(F)(F)CO1
InChIInChI=1S/C10H8BrF2NO3/c11-6-3-5(1-2-7(6)15)8-10(12,13)4-17-9(16)14-8/h1-3,8,15H,4H2,(H,14,16)/t8-/m0/s1
InChIKeyXZESPHGGSWTTOZ-QMMMGPOBSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171186589) is (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@@H](c2ccc(O)c(Br)c2)C(F)(F)CO1.
What is the InChIKey of (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is XZESPHGGSWTTOZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8BrF2NO3/c11-6-3-5(1-2-7(6)15)8-10(12,13)4-17-9(16)14-8/h1-3,8,15H,4H2,(H,14,16)/t8-/m0/s1.
What are the key properties of (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 308.08 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171186589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).