(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one

C13H15F2NO2 — CID 171188565

IUPAC(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one
SMILESCC(C)c1cccc([C@H]2NC(=O)OCC2(F)F)c1
InChIInChI=1S/C13H15F2NO2/c1-8(2)9-4-3-5-10(6-9)11-13(14,15)7-18-12(17)16-11/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyFOQXHWMTWAQZDR-LLVKDONJSA-N
MW255.26 g/mol
LogP3.23
Rot. Bonds2

About (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one

(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one (PubChem CID 171188565) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one
PubChem CID171188565
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one
SMILESCC(C)c1cccc([C@H]2NC(=O)OCC2(F)F)c1
InChIInChI=1S/C13H15F2NO2/c1-8(2)9-4-3-5-10(6-9)11-13(14,15)7-18-12(17)16-11/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyFOQXHWMTWAQZDR-LLVKDONJSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-5,5-difluoro-4-(4-propan-2-ylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187698
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187829
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188163
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one (CID 171188565) is (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one is CC(C)c1cccc([C@H]2NC(=O)OCC2(F)F)c1.
What is the InChIKey of (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one?
The InChIKey is FOQXHWMTWAQZDR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-8(2)9-4-3-5-10(6-9)11-13(14,15)7-18-12(17)16-11/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one has a molecular weight of 255.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171188565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).