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

C11H9BrF5N3O — CID 86732169

IUPAC(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2nc(Br)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C11H9BrF5N3O/c12-7-2-1-5(14)8(19-7)10(4-13)3-6(11(15,16)17)21-9(18)20-10/h1-2,6H,3-4H2,(H2,18,20)/t6-,10+/m0/s1
InChIKeyJQPRNPPPYZOMPT-QUBYGPBYSA-N
MW374.11 g/mol
LogP2.81
Rot. Bonds2

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

(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732169) has the molecular formula C11H9BrF5N3O and a molecular weight of 374.11 g/mol. Its IUPAC name is (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732169
Molecular FormulaC11H9BrF5N3O
Molecular Weight374.11 g/mol
Exact Mass372.98
IUPAC Name(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2nc(Br)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C11H9BrF5N3O/c12-7-2-1-5(14)8(19-7)10(4-13)3-6(11(15,16)17)21-9(18)20-10/h1-2,6H,3-4H2,(H2,18,20)/t6-,10+/m0/s1
InChIKeyJQPRNPPPYZOMPT-QUBYGPBYSA-N
XLogP2.81
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.11
LogP ≤ 52.81
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-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732169) is (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2nc(Br)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is JQPRNPPPYZOMPT-QUBYGPBYSA-N. The full InChI is InChI=1S/C11H9BrF5N3O/c12-7-2-1-5(14)8(19-7)10(4-13)3-6(11(15,16)17)21-9(18)20-10/h1-2,6H,3-4H2,(H2,18,20)/t6-,10+/m0/s1.
What are the key properties of (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 374.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).