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

C10H7BrClF2NO2 — CID 171186789

IUPAC(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc(Cl)c(Br)c2)C(F)(F)CO1
InChIInChI=1S/C10H7BrClF2NO2/c11-6-3-5(1-2-7(6)12)8-10(13,14)4-17-9(16)15-8/h1-3,8H,4H2,(H,15,16)/t8-/m0/s1
InChIKeyBRQFLSUBHGQLLN-QMMMGPOBSA-N
MW326.52 g/mol
LogP3.52
Rot. Bonds1

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

(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171186789) has the molecular formula C10H7BrClF2NO2 and a molecular weight of 326.52 g/mol. Its IUPAC name is (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171186789
Molecular FormulaC10H7BrClF2NO2
Molecular Weight326.52 g/mol
Exact Mass324.93
IUPAC Name(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc(Cl)c(Br)c2)C(F)(F)CO1
InChIInChI=1S/C10H7BrClF2NO2/c11-6-3-5(1-2-7(6)12)8-10(13,14)4-17-9(16)15-8/h1-3,8H,4H2,(H,15,16)/t8-/m0/s1
InChIKeyBRQFLSUBHGQLLN-QMMMGPOBSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171186789) is (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@@H](c2ccc(Cl)c(Br)c2)C(F)(F)CO1.
What is the InChIKey of (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is BRQFLSUBHGQLLN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7BrClF2NO2/c11-6-3-5(1-2-7(6)12)8-10(13,14)4-17-9(16)15-8/h1-3,8H,4H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 326.52 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171186789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).