(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one

C18H25F2NO3 — CID 171187523

IUPAC(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCC(C)(C)c1cc([C@H]2NC(=O)OCC2(F)F)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25F2NO3/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-18(19,20)9-24-15(23)21-14/h7-8,14,22H,9H2,1-6H3,(H,21,23)/t14-/m1/s1
InChIKeyDYJZIQUUBWSBMM-CQSZACIVSA-N
MW341.40 g/mol
LogP4.40
Rot. Bonds1

About (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one

(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187523) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187523
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCC(C)(C)c1cc([C@H]2NC(=O)OCC2(F)F)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25F2NO3/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-18(19,20)9-24-15(23)21-14/h7-8,14,22H,9H2,1-6H3,(H,21,23)/t14-/m1/s1
InChIKeyDYJZIQUUBWSBMM-CQSZACIVSA-N
XLogP4.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187523) is (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is CC(C)(C)c1cc([C@H]2NC(=O)OCC2(F)F)cc(C(C)(C)C)c1O.
What is the InChIKey of (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is DYJZIQUUBWSBMM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-18(19,20)9-24-15(23)21-14/h7-8,14,22H,9H2,1-6H3,(H,21,23)/t14-/m1/s1.
What are the key properties of (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 341.40 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).