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

C12H12Cl2FNO2 — CID 171187441

IUPAC(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2FNO2/c1-12(2)5-18-11(17)16-10(12)8-7(15)4-3-6(13)9(8)14/h3-4,10H,5H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyBQKPATWLHOEXJQ-JTQLQIEISA-N
MW292.14 g/mol
LogP3.94
Rot. Bonds1

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

(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187441) has the molecular formula C12H12Cl2FNO2 and a molecular weight of 292.14 g/mol. Its IUPAC name is (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187441
Molecular FormulaC12H12Cl2FNO2
Molecular Weight292.14 g/mol
Exact Mass291.02
IUPAC Name(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2FNO2/c1-12(2)5-18-11(17)16-10(12)8-7(15)4-3-6(13)9(8)14/h3-4,10H,5H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyBQKPATWLHOEXJQ-JTQLQIEISA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.94
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 (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187441) is (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is BQKPATWLHOEXJQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12Cl2FNO2/c1-12(2)5-18-11(17)16-10(12)8-7(15)4-3-6(13)9(8)14/h3-4,10H,5H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 292.14 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).