(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride

C11H9ClF5NO4 — CID 171188466

IUPAC(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2cc(OC(F)(F)F)ccc2O)C(F)(F)CO1
InChIInChI=1S/C11H8F5NO4.ClH/c12-10(13)4-20-9(19)17-8(10)6-3-5(1-2-7(6)18)21-11(14,15)16;/h1-3,8,18H,4H2,(H,17,19);1H/t8-;/m1./s1
InChIKeySQRVKNAHVLFKJU-DDWIOCJRSA-N
MW349.64 g/mol
LogP3.13
Rot. Bonds2

About (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride

(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188466) has the molecular formula C11H9ClF5NO4 and a molecular weight of 349.64 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188466
Molecular FormulaC11H9ClF5NO4
Molecular Weight349.64 g/mol
Exact Mass349.01
IUPAC Name(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2cc(OC(F)(F)F)ccc2O)C(F)(F)CO1
InChIInChI=1S/C11H8F5NO4.ClH/c12-10(13)4-20-9(19)17-8(10)6-3-5(1-2-7(6)18)21-11(14,15)16;/h1-3,8,18H,4H2,(H,17,19);1H/t8-;/m1./s1
InChIKeySQRVKNAHVLFKJU-DDWIOCJRSA-N
XLogP3.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride (CID 171188466) is (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2cc(OC(F)(F)F)ccc2O)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is SQRVKNAHVLFKJU-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H8F5NO4.ClH/c12-10(13)4-20-9(19)17-8(10)6-3-5(1-2-7(6)18)21-11(14,15)16;/h1-3,8,18H,4H2,(H,17,19);1H/t8-;/m1./s1.
What are the key properties of (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 349.64 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).