(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one

C11H9F4NO3 — CID 171187469

IUPAC(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCOc1ccc(F)c([C@@H]2NC(=O)OCC2(F)F)c1F
InChIInChI=1S/C11H9F4NO3/c1-18-6-3-2-5(12)7(8(6)13)9-11(14,15)4-19-10(17)16-9/h2-3,9H,4H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyMLMBNMLJYGPLGA-VIFPVBQESA-N
MW279.19 g/mol
LogP2.39
Rot. Bonds2

About (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one

(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187469) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187469
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCOc1ccc(F)c([C@@H]2NC(=O)OCC2(F)F)c1F
InChIInChI=1S/C11H9F4NO3/c1-18-6-3-2-5(12)7(8(6)13)9-11(14,15)4-19-10(17)16-9/h2-3,9H,4H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyMLMBNMLJYGPLGA-VIFPVBQESA-N
XLogP2.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-5,5-difluoro-4-(2-fluoro-6-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188488
(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186937
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171186285
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4R)-4-(2,6-difluoro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185407
(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188093
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186491

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187469) is (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is COc1ccc(F)c([C@@H]2NC(=O)OCC2(F)F)c1F.
What is the InChIKey of (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is MLMBNMLJYGPLGA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9F4NO3/c1-18-6-3-2-5(12)7(8(6)13)9-11(14,15)4-19-10(17)16-9/h2-3,9H,4H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 279.19 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).