(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride

C11H11ClF3NO2 — CID 171186566

IUPAC(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCc1ccc(F)cc1[C@@H]1NC(=O)OCC1(F)F.Cl
InChIInChI=1S/C11H10F3NO2.ClH/c1-6-2-3-7(12)4-8(6)9-11(13,14)5-17-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m0./s1
InChIKeyOFFIBDVZTLINPJ-FVGYRXGTSA-N
MW281.66 g/mol
LogP2.97
Rot. Bonds1

About (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186566) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186566
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCc1ccc(F)cc1[C@@H]1NC(=O)OCC1(F)F.Cl
InChIInChI=1S/C11H10F3NO2.ClH/c1-6-2-3-7(12)4-8(6)9-11(13,14)5-17-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m0./s1
InChIKeyOFFIBDVZTLINPJ-FVGYRXGTSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186574
(4R)-4-(2,4-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187618
(4R)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188059
(4S)-5,5-difluoro-4-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186960
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187237
(4S)-5,5-difluoro-4-(4-methylnaphthalen-1-yl)-1,3-oxazinan-2-one;hydrochloride
CID 171186926
(4R)-5,5-difluoro-4-(4-methylnaphthalen-1-yl)-1,3-oxazinan-2-one
CID 171188387
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988
(4S)-5,5-difluoro-4-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186694
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171186566) is (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride is Cc1ccc(F)cc1[C@@H]1NC(=O)OCC1(F)F.Cl.
What is the InChIKey of (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is OFFIBDVZTLINPJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H10F3NO2.ClH/c1-6-2-3-7(12)4-8(6)9-11(13,14)5-17-10(16)15-9;/h2-4,9H,5H2,1H3,(H,15,16);1H/t9-;/m0./s1.
What are the key properties of (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 281.66 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).