(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C13H17ClFNO2 — CID 171187970

IUPAC(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCc1c(F)cccc1[C@H]1NC(=O)OCC1(C)C.Cl
InChIInChI=1S/C13H16FNO2.ClH/c1-8-9(5-4-6-10(8)14)11-13(2,3)7-17-12(16)15-11;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m1./s1
InChIKeyWTVCIQUAVKADSK-RFVHGSKJSA-N
MW273.73 g/mol
LogP3.36
Rot. Bonds1

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

(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187970) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187970
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCc1c(F)cccc1[C@H]1NC(=O)OCC1(C)C.Cl
InChIInChI=1S/C13H16FNO2.ClH/c1-8-9(5-4-6-10(8)14)11-13(2,3)7-17-12(16)15-11;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m1./s1
InChIKeyWTVCIQUAVKADSK-RFVHGSKJSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(3-fluoro-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186147
(4S)-4-(3-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187854
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
CID 171188493
(4R)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186841
(4S)-4-(2-chloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187712
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187963
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188230
(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188328
(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188306

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187970) is (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is Cc1c(F)cccc1[C@H]1NC(=O)OCC1(C)C.Cl.
What is the InChIKey of (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is WTVCIQUAVKADSK-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H16FNO2.ClH/c1-8-9(5-4-6-10(8)14)11-13(2,3)7-17-12(16)15-11;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m1./s1.
What are the key properties of (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 273.73 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).