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

C12H14ClF2NO2 — CID 171186464

IUPAC(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc(C)cc([C@@H]2NC(=O)OCC2(F)F)c1.Cl
InChIInChI=1S/C12H13F2NO2.ClH/c1-7-3-8(2)5-9(4-7)10-12(13,14)6-17-11(16)15-10;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyBTVORZDLBDLQKR-PPHPATTJSA-N
MW277.70 g/mol
LogP3.14
Rot. Bonds1

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

(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186464) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186464
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Name(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCc1cc(C)cc([C@@H]2NC(=O)OCC2(F)F)c1.Cl
InChIInChI=1S/C12H13F2NO2.ClH/c1-7-3-8(2)5-9(4-7)10-12(13,14)6-17-11(16)15-10;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyBTVORZDLBDLQKR-PPHPATTJSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
(4S)-5,5-difluoro-4-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186694
(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188163
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228
(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
(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187523
(4S)-5,5-difluoro-4-(5-fluoro-2-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186566
(4S)-4-(2,4-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187237
(4R)-5,5-difluoro-4-(4-propan-2-ylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187698

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171186464) is (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is Cc1cc(C)cc([C@@H]2NC(=O)OCC2(F)F)c1.Cl.
What is the InChIKey of (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is BTVORZDLBDLQKR-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13F2NO2.ClH/c1-7-3-8(2)5-9(4-7)10-12(13,14)6-17-11(16)15-10;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 277.70 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).