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

C14H12F7NO2 — CID 171188895

IUPAC(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H12F7NO2/c1-12(2)5-24-11(23)22-10(12)9-7(14(19,20)21)3-6(4-8(9)15)13(16,17)18/h3-4,10H,5H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyFVXKYNQMWLVGDN-SNVBAGLBSA-N
MW359.24 g/mol
LogP4.67
Rot. Bonds1

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

(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171188895) has the molecular formula C14H12F7NO2 and a molecular weight of 359.24 g/mol. Its IUPAC name is (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171188895
Molecular FormulaC14H12F7NO2
Molecular Weight359.24 g/mol
Exact Mass359.08
IUPAC Name(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H12F7NO2/c1-12(2)5-24-11(23)22-10(12)9-7(14(19,20)21)3-6(4-8(9)15)13(16,17)18/h3-4,10H,5H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyFVXKYNQMWLVGDN-SNVBAGLBSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188306
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187555
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186815
(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
CID 171188505
(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-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187087
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188276
(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188592
(4R)-4-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186768
(4R)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188795
(4R)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186841

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one (CID 171188895) is (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is FVXKYNQMWLVGDN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12F7NO2/c1-12(2)5-24-11(23)22-10(12)9-7(14(19,20)21)3-6(4-8(9)15)13(16,17)18/h3-4,10H,5H2,1-2H3,(H,22,23)/t10-/m1/s1.
What are the key properties of (4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 359.24 g/mol, XLogP of 4.67, 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-4,6-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171188895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).