(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one

C12H10F5NO2 — CID 171187073

IUPAC(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO2/c1-12(2)3-20-11(19)18-10(12)4-5(13)7(15)9(17)8(16)6(4)14/h10H,3H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyVKJNUEXTSFWRDY-JTQLQIEISA-N
MW295.21 g/mol
LogP3.19
Rot. Bonds1

About (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one

(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one (PubChem CID 171187073) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
PubChem CID171187073
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5NO2/c1-12(2)3-20-11(19)18-10(12)4-5(13)7(15)9(17)8(16)6(4)14/h10H,3H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyVKJNUEXTSFWRDY-JTQLQIEISA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one (CID 171187073) is (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is VKJNUEXTSFWRDY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10F5NO2/c1-12(2)3-20-11(19)18-10(12)4-5(13)7(15)9(17)8(16)6(4)14/h10H,3H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one?
(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 295.21 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171187073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).