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

C14H13F6NO2 — CID 171187555

IUPAC(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO2/c1-12(2)6-23-11(22)21-10(12)7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5,10H,6H2,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyGVFUITKMKXIXKN-SNVBAGLBSA-N
MW341.25 g/mol
LogP4.53
Rot. Bonds1

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

(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187555) has the molecular formula C14H13F6NO2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187555
Molecular FormulaC14H13F6NO2
Molecular Weight341.25 g/mol
Exact Mass341.09
IUPAC Name(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO2/c1-12(2)6-23-11(22)21-10(12)7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5,10H,6H2,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyGVFUITKMKXIXKN-SNVBAGLBSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188276
(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)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171188313
(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)-4-(4-methoxy-3,5-dimethylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188579
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186127

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187555) is (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is GVFUITKMKXIXKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13F6NO2/c1-12(2)6-23-11(22)21-10(12)7-3-8(13(15,16)17)5-9(4-7)14(18,19)20/h3-5,10H,6H2,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 341.25 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).