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

C12H13BrFNO2 — CID 171186369

IUPAC(4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO2/c1-12(2)6-17-11(16)15-10(12)8-4-3-7(14)5-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyKNYHSZZNCXDTEI-JTQLQIEISA-N
MW302.14 g/mol
LogP3.40
Rot. Bonds1

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

(4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171186369) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171186369
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO2/c1-12(2)6-17-11(16)15-10(12)8-4-3-7(14)5-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyKNYHSZZNCXDTEI-JTQLQIEISA-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

butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 53995638
tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate
CID 57445084
Tert-butyl 1-(2-bromo-4-fluorophenyl)ethylcarbamate
CID 57445086
tert-Butyl N-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]carbamate
CID 66999947
propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 123472907
5-(5-Bromo-2-fluorophenyl)-1,3-oxazinan-2-one
CID 123940141
butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
CID 137379225
butyl N-[1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
CID 137379228
tert-Butyl [1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamate
CID 141220555
(5S)-5-(5-bromo-2-fluorophenyl)-1,3-oxazinan-2-one
CID 164018354
Ethyl 4-[(2-bromo-4-fluorophenyl)methylamino]piperidine-1-carboxylate
CID 28513732
Ethyl 4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxylate
CID 29544397

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171186369) is (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is KNYHSZZNCXDTEI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-12(2)6-17-11(16)15-10(12)8-4-3-7(14)5-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-(2-bromo-4-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 (4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171186369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).