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

C12H10BrF5N2O — CID 90380074

IUPAC(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine
SMILESCC1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H10BrF5N2O/c1-6-20-11(5-14,3-9(21-6)12(16,17)18)8-2-7(13)4-19-10(8)15/h2,4,9H,3,5H2,1H3/t9-,11+/m0/s1
InChIKeyRMWUFSLWEVFZKR-GXSJLCMTSA-N
MW373.12 g/mol
LogP3.92
Rot. Bonds2

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

(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine (PubChem CID 90380074) has the molecular formula C12H10BrF5N2O and a molecular weight of 373.12 g/mol. Its IUPAC name is (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine.

Molecular Properties

Compound Name(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine
PubChem CID90380074
Molecular FormulaC12H10BrF5N2O
Molecular Weight373.12 g/mol
Exact Mass371.99
IUPAC Name(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine
SMILESCC1=N[C@](CF)(c2cc(Br)cnc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H10BrF5N2O/c1-6-20-11(5-14,3-9(21-6)12(16,17)18)8-2-7(13)4-19-10(8)15/h2,4,9H,3,5H2,1H3/t9-,11+/m0/s1
InChIKeyRMWUFSLWEVFZKR-GXSJLCMTSA-N
XLogP3.92
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 53.92
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)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
The IUPAC name of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine (CID 90380074) is (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine.
What is the SMILES notation for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
The canonical SMILES for (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine is CC1=N[C@](CF)(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)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
The InChIKey is RMWUFSLWEVFZKR-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H10BrF5N2O/c1-6-20-11(5-14,3-9(21-6)12(16,17)18)8-2-7(13)4-19-10(8)15/h2,4,9H,3,5H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine?
(4S,6S)-4-(5-bromo-2-fluoro-3-pyridinyl)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine has a molecular weight of 373.12 g/mol, XLogP of 3.92, 2 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)-4-(fluoromethyl)-2-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazine is sourced from PubChem (CID 90380074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).