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

C13H14ClF4NO2 — CID 171188276

IUPAC(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H13F4NO2.ClH/c1-12(2)6-20-11(19)18-10(12)7-3-8(13(15,16)17)5-9(14)4-7;/h3-5,10H,6H2,1-2H3,(H,18,19);1H/t10-;/m1./s1
InChIKeyFAOQTPCOGIGPJL-HNCPQSOCSA-N
MW327.71 g/mol
LogP4.07
Rot. Bonds1

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

(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188276) has the molecular formula C13H14ClF4NO2 and a molecular weight of 327.71 g/mol. Its IUPAC name is (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188276
Molecular FormulaC13H14ClF4NO2
Molecular Weight327.71 g/mol
Exact Mass327.06
IUPAC Name(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H13F4NO2.ClH/c1-12(2)6-20-11(19)18-10(12)7-3-8(13(15,16)17)5-9(14)4-7;/h3-5,10H,6H2,1-2H3,(H,18,19);1H/t10-;/m1./s1
InChIKeyFAOQTPCOGIGPJL-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

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

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Related Compounds

(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187555
(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188795
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188895
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186815
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186213
(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)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171188313
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186127
(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 (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188276) is (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1cc(F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is FAOQTPCOGIGPJL-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H13F4NO2.ClH/c1-12(2)6-20-11(19)18-10(12)7-3-8(13(15,16)17)5-9(14)4-7;/h3-5,10H,6H2,1-2H3,(H,18,19);1H/t10-;/m1./s1.
What are the key properties of (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-[3-fluoro-5-(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 (4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).