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

C12H13F2NO2 — CID 171187237

IUPAC(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCc1ccc([C@@H]2NC(=O)OCC2(F)F)c(C)c1
InChIInChI=1S/C12H13F2NO2/c1-7-3-4-9(8(2)5-7)10-12(13,14)6-17-11(16)15-10/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyIKQJUBMZEMDCQL-JTQLQIEISA-N
MW241.24 g/mol
LogP2.72
Rot. Bonds1

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

(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187237) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187237
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCc1ccc([C@@H]2NC(=O)OCC2(F)F)c(C)c1
InChIInChI=1S/C12H13F2NO2/c1-7-3-4-9(8(2)5-7)10-12(13,14)6-17-11(16)15-10/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyIKQJUBMZEMDCQL-JTQLQIEISA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187237) is (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one is Cc1ccc([C@@H]2NC(=O)OCC2(F)F)c(C)c1.
What is the InChIKey of (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is IKQJUBMZEMDCQL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-7-3-4-9(8(2)5-7)10-12(13,14)6-17-11(16)15-10/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 241.24 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).