(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C12H13BrFNO2 — CID 171187963

IUPAC(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFNO2/c1-12(2)6-17-11(16)15-10(12)9-7(13)4-3-5-8(9)14/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyXQTPFJJADFMAGQ-SNVBAGLBSA-N
MW302.14 g/mol
LogP3.40
Rot. Bonds1

About (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187963) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187963
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFNO2/c1-12(2)6-17-11(16)15-10(12)9-7(13)4-3-5-8(9)14/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyXQTPFJJADFMAGQ-SNVBAGLBSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186491
(4S)-4-(2-chloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187712
(4S)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188306
(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-bromo-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186768
(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
CID 171188505
(4R)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187087
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186369
(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187963) is (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1c(F)cccc1Br.
What is the InChIKey of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is XQTPFJJADFMAGQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-12(2)6-17-11(16)15-10(12)9-7(13)4-3-5-8(9)14/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 302.14 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).