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

C11H12ClF2NO2 — CID 171187010

IUPAC(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cccc([C@@H]2NC(=O)OCC2(F)F)c1.Cl
InChIInChI=1S/C11H11F2NO2.ClH/c1-7-3-2-4-8(5-7)9-11(12,13)6-16-10(15)14-9;/h2-5,9H,6H2,1H3,(H,14,15);1H/t9-;/m0./s1
InChIKeyNWIHOONRVPUKNA-FVGYRXGTSA-N
MW263.67 g/mol
LogP2.83
Rot. Bonds1

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

(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187010) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187010
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cccc([C@@H]2NC(=O)OCC2(F)F)c1.Cl
InChIInChI=1S/C11H11F2NO2.ClH/c1-7-3-2-4-8(5-7)9-11(12,13)6-16-10(15)14-9;/h2-5,9H,6H2,1H3,(H,14,15);1H/t9-;/m0./s1
InChIKeyNWIHOONRVPUKNA-FVGYRXGTSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
(4R)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one
CID 171188565
3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187829
(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187237
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187987
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4S)-5,5-difluoro-4-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186694
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186566

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187010) is (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride is Cc1cccc([C@@H]2NC(=O)OCC2(F)F)c1.Cl.
What is the InChIKey of (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is NWIHOONRVPUKNA-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F2NO2.ClH/c1-7-3-2-4-8(5-7)9-11(12,13)6-16-10(15)14-9;/h2-5,9H,6H2,1H3,(H,14,15);1H/t9-;/m0./s1.
What are the key properties of (4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 263.67 g/mol, XLogP of 2.83, 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-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).