(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine

C12H11BrF4N2O — CID 90380059

IUPAC(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine
SMILESCC1=N[C@](C)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H11BrF4N2O/c1-6-19-11(2,4-9(20-6)12(15,16)17)8-3-7(13)5-18-10(8)14/h3,5,9H,4H2,1-2H3/t9-,11-/m0/s1
InChIKeyCPQACXYAJKMUGD-ONGXEEELSA-N
MW355.13 g/mol
LogP3.97
Rot. Bonds1

About (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine

(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine (PubChem CID 90380059) has the molecular formula C12H11BrF4N2O and a molecular weight of 355.13 g/mol. Its IUPAC name is (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine.

Molecular Properties

Compound Name(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine
PubChem CID90380059
Molecular FormulaC12H11BrF4N2O
Molecular Weight355.13 g/mol
Exact Mass354.00
IUPAC Name(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine
SMILESCC1=N[C@](C)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H11BrF4N2O/c1-6-19-11(2,4-9(20-6)12(15,16)17)8-3-7(13)5-18-10(8)14/h3,5,9H,4H2,1-2H3/t9-,11-/m0/s1
InChIKeyCPQACXYAJKMUGD-ONGXEEELSA-N
XLogP3.97
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
The IUPAC name of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine (CID 90380059) is (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine.
What is the SMILES notation for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
The canonical SMILES for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine is CC1=N[C@](C)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
The InChIKey is CPQACXYAJKMUGD-ONGXEEELSA-N. The full InChI is InChI=1S/C12H11BrF4N2O/c1-6-19-11(2,4-9(20-6)12(15,16)17)8-3-7(13)5-18-10(8)14/h3,5,9H,4H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine has a molecular weight of 355.13 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-2,4-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine is sourced from PubChem (CID 90380059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).