(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride

C13H15ClF3NO2 — CID 171188230

IUPAC(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H14F3NO2.ClH/c1-12(2)7-19-11(18)17-10(12)8-5-3-4-6-9(8)13(14,15)16;/h3-6,10H,7H2,1-2H3,(H,17,18);1H/t10-;/m1./s1
InChIKeyLGUPGTUFDXCGTA-HNCPQSOCSA-N
MW309.72 g/mol
LogP3.93
Rot. Bonds1

About (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride

(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188230) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188230
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Name(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H14F3NO2.ClH/c1-12(2)7-19-11(18)17-10(12)8-5-3-4-6-9(8)13(14,15)16;/h3-6,10H,7H2,1-2H3,(H,17,18);1H/t10-;/m1./s1
InChIKeyLGUPGTUFDXCGTA-HNCPQSOCSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186841
(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188306
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
CID 171188493
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4R)-4-(2-tert-butylsulfanylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187362
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
(4R)-4-[2-(difluoromethoxy)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187151
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4S)-4-(3-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187854
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186815

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride (CID 171188230) is (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is LGUPGTUFDXCGTA-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H14F3NO2.ClH/c1-12(2)7-19-11(18)17-10(12)8-5-3-4-6-9(8)13(14,15)16;/h3-6,10H,7H2,1-2H3,(H,17,18);1H/t10-;/m1./s1.
What are the key properties of (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 309.72 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).