(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C12H13Cl2F2NO2 — CID 171188592

IUPAC(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cc(Cl)cc1F.Cl
InChIInChI=1S/C12H12ClF2NO2.ClH/c1-12(2)5-18-11(17)16-10(12)9-7(14)3-6(13)4-8(9)15;/h3-4,10H,5H2,1-2H3,(H,16,17);1H/t10-;/m1./s1
InChIKeyHIMJZGFMHLGJOQ-HNCPQSOCSA-N
MW312.14 g/mol
LogP3.85
Rot. Bonds1

About (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188592) has the molecular formula C12H13Cl2F2NO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188592
Molecular FormulaC12H13Cl2F2NO2
Molecular Weight312.14 g/mol
Exact Mass311.03
IUPAC Name(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cc(Cl)cc1F.Cl
InChIInChI=1S/C12H12ClF2NO2.ClH/c1-12(2)5-18-11(17)16-10(12)9-7(14)3-6(13)4-8(9)15;/h3-4,10H,5H2,1-2H3,(H,16,17);1H/t10-;/m1./s1
InChIKeyHIMJZGFMHLGJOQ-HNCPQSOCSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride with MolForge

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Related Compounds

(4R)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187087
(4R)-4-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186768
(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187441
(4S)-4-(2-chloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187712
(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
CID 171188505
(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188572
(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-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4S)-4-(2,6-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187548
(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187963
(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 (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188592) is (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1c(F)cc(Cl)cc1F.Cl.
What is the InChIKey of (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is HIMJZGFMHLGJOQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H12ClF2NO2.ClH/c1-12(2)5-18-11(17)16-10(12)9-7(14)3-6(13)4-8(9)15;/h3-4,10H,5H2,1-2H3,(H,16,17);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 312.14 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).