(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one

C12H11F4NO2 — CID 171188505

IUPAC(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H11F4NO2/c1-12(2)4-19-11(18)17-10(12)7-8(15)5(13)3-6(14)9(7)16/h3,10H,4H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyHOXBEHRLDPTHFY-SNVBAGLBSA-N
MW277.22 g/mol
LogP3.05
Rot. Bonds1

About (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one

(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one (PubChem CID 171188505) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
PubChem CID171188505
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H11F4NO2/c1-12(2)4-19-11(18)17-10(12)7-8(15)5(13)3-6(14)9(7)16/h3,10H,4H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyHOXBEHRLDPTHFY-SNVBAGLBSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one (CID 171188505) is (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1c(F)c(F)cc(F)c1F.
What is the InChIKey of (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is HOXBEHRLDPTHFY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11F4NO2/c1-12(2)4-19-11(18)17-10(12)7-8(15)5(13)3-6(14)9(7)16/h3,10H,4H2,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one?
(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 277.22 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171188505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).