(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C11H10BrF4N3O — CID 86732132

IUPAC(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C11H10BrF4N3O/c1-10(6-2-5(12)4-18-8(6)13)3-7(11(14,15)16)20-9(17)19-10/h2,4,7H,3H2,1H3,(H2,17,19)/t7-,10-/m0/s1
InChIKeyIEUVXIZOFYHJOM-XVKPBYJWSA-N
MW356.12 g/mol
LogP2.86
Rot. Bonds1

About (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732132) has the molecular formula C11H10BrF4N3O and a molecular weight of 356.12 g/mol. Its IUPAC name is (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732132
Molecular FormulaC11H10BrF4N3O
Molecular Weight356.12 g/mol
Exact Mass354.99
IUPAC Name(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C11H10BrF4N3O/c1-10(6-2-5(12)4-18-8(6)13)3-7(11(14,15)16)20-9(17)19-10/h2,4,7H,3H2,1H3,(H2,17,19)/t7-,10-/m0/s1
InChIKeyIEUVXIZOFYHJOM-XVKPBYJWSA-N
XLogP2.86
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732132) is (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is IEUVXIZOFYHJOM-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H10BrF4N3O/c1-10(6-2-5(12)4-18-8(6)13)3-7(11(14,15)16)20-9(17)19-10/h2,4,7H,3H2,1H3,(H2,17,19)/t7-,10-/m0/s1.
What are the key properties of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 356.12 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).