(5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine

C11H9BrF4N2O — CID 70873143

IUPAC(5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine
SMILESNC1=NC[C@H](F)[C@](c2cc(Br)ccc2F)(C(F)F)O1
InChIInChI=1S/C11H9BrF4N2O/c12-5-1-2-7(13)6(3-5)11(9(15)16)8(14)4-18-10(17)19-11/h1-3,8-9H,4H2,(H2,17,18)/t8-,11+/m0/s1
InChIKeyNLEPTSKKWMYEAY-GZMMTYOYSA-N
MW341.10 g/mol
LogP2.73
Rot. Bonds2

About (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine

(5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine (PubChem CID 70873143) has the molecular formula C11H9BrF4N2O and a molecular weight of 341.10 g/mol. Its IUPAC name is (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine
PubChem CID70873143
Molecular FormulaC11H9BrF4N2O
Molecular Weight341.10 g/mol
Exact Mass339.98
IUPAC Name(5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine
SMILESNC1=NC[C@H](F)[C@](c2cc(Br)ccc2F)(C(F)F)O1
InChIInChI=1S/C11H9BrF4N2O/c12-5-1-2-7(13)6(3-5)11(9(15)16)8(14)4-18-10(17)19-11/h1-3,8-9H,4H2,(H2,17,18)/t8-,11+/m0/s1
InChIKeyNLEPTSKKWMYEAY-GZMMTYOYSA-N
XLogP2.73
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.10
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine (CID 70873143) is (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine is NC1=NC[C@H](F)[C@](c2cc(Br)ccc2F)(C(F)F)O1.
What is the InChIKey of (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine?
The InChIKey is NLEPTSKKWMYEAY-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H9BrF4N2O/c12-5-1-2-7(13)6(3-5)11(9(15)16)8(14)4-18-10(17)19-11/h1-3,8-9H,4H2,(H2,17,18)/t8-,11+/m0/s1.
What are the key properties of (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine?
(5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine has a molecular weight of 341.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(5-bromo-2-fluorophenyl)-6-(difluoromethyl)-5-fluoro-4,5-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 70873143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).