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

C12H13F2NO3 — CID 171187755

IUPAC(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1
InChIInChI=1S/C12H13F2NO3/c1-2-17-9-5-3-8(4-6-9)10-12(13,14)7-18-11(16)15-10/h3-6,10H,2,7H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyQEIWJMFLTOYNOO-SNVBAGLBSA-N
MW257.24 g/mol
LogP2.50
Rot. Bonds3

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

(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187755) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187755
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1
InChIInChI=1S/C12H13F2NO3/c1-2-17-9-5-3-8(4-6-9)10-12(13,14)7-18-11(16)15-10/h3-6,10H,2,7H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyQEIWJMFLTOYNOO-SNVBAGLBSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777
[4-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]phenyl] acetate
CID 171186983
(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188291
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128
(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188285
(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186832
(4R)-5,5-difluoro-4-(4-propan-2-ylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187698
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187755) is (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is CCOc1ccc([C@H]2NC(=O)OCC2(F)F)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is QEIWJMFLTOYNOO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-17-9-5-3-8(4-6-9)10-12(13,14)7-18-11(16)15-10/h3-6,10H,2,7H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 257.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).