(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C13H14ClF4NO2 — CID 171188306

IUPAC(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H13F4NO2.ClH/c1-12(2)6-20-11(19)18-10(12)9-7(13(15,16)17)4-3-5-8(9)14;/h3-5,10H,6H2,1-2H3,(H,18,19);1H/t10-;/m1./s1
InChIKeySAVBOCIKEKHJID-HNCPQSOCSA-N
MW327.71 g/mol
LogP4.07
Rot. Bonds1

About (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188306) has the molecular formula C13H14ClF4NO2 and a molecular weight of 327.71 g/mol. Its IUPAC name is (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188306
Molecular FormulaC13H14ClF4NO2
Molecular Weight327.71 g/mol
Exact Mass327.06
IUPAC Name(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H13F4NO2.ClH/c1-12(2)6-20-11(19)18-10(12)9-7(13(15,16)17)4-3-5-8(9)14;/h3-5,10H,6H2,1-2H3,(H,18,19);1H/t10-;/m1./s1
InChIKeySAVBOCIKEKHJID-HNCPQSOCSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 54.07
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-chloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187712
(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-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188895
(4S)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171188455
(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171187073
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970
(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188592
(4R)-4-(3-fluoro-2-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186147
(4S)-4-(2,6-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187548
(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
CID 171188505

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188306) is (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1c(F)cccc1C(F)(F)F.Cl.
What is the InChIKey of (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is SAVBOCIKEKHJID-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H13F4NO2.ClH/c1-12(2)6-20-11(19)18-10(12)9-7(13(15,16)17)4-3-5-8(9)14;/h3-5,10H,6H2,1-2H3,(H,18,19);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 327.71 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).