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

C11H10F3NO3 — CID 171186285

IUPAC(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccc([C@@H]2NC(=O)OCC2(F)F)c(F)c1
InChIInChI=1S/C11H10F3NO3/c1-17-6-2-3-7(8(12)4-6)9-11(13,14)5-18-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyWHDGLJXVEMQCIB-VIFPVBQESA-N
MW261.20 g/mol
LogP2.25
Rot. Bonds2

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

(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one (PubChem CID 171186285) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
PubChem CID171186285
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccc([C@@H]2NC(=O)OCC2(F)F)c(F)c1
InChIInChI=1S/C11H10F3NO3/c1-17-6-2-3-7(8(12)4-6)9-11(13,14)5-18-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyWHDGLJXVEMQCIB-VIFPVBQESA-N
XLogP2.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171187763
(4R)-4-(2,4-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187618
(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186201
(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188885
(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188507
(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188093
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 171184318
(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171187443
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187469
(4R)-5,5-difluoro-4-(2-fluoro-6-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188488

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one (CID 171186285) is (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one is COc1ccc([C@@H]2NC(=O)OCC2(F)F)c(F)c1.
What is the InChIKey of (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is WHDGLJXVEMQCIB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-17-6-2-3-7(8(12)4-6)9-11(13,14)5-18-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one?
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 261.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171186285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).