6-bromo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-4-one; trifluoroacetic acid

• ChemBase ID: 101772
• Molecular Formular: C14H14BrF3N2O4
• Molecular Mass: 411.1711696
• Monoisotopic Mass: 410.0089036
• SMILES: C1(=O)c2c(OC3(N1)CCNCC3)ccc(c2)Br.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.Brc1ccc2c(c1)C(=O)NC1(O2)CCNCC1
• InChI: InChI=1S/C12H13BrN2O2.C2HF3O2/c13-8-1-2-10-9(7-8)11(16)15-12(17-10)3-5-14-6-4-12;3-2(4,5)1(6)7/h1-2,7,14H,3-6H2,(H,15,16);(H,6,7)
• InChIKey: IMEQKEMGTFSGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-4-one; trifluoroacetic acid
• IUPAC Traditional name: 6-bromo-3H-spiro[1,3-benzoxazine-2,4'-piperidine]-4-one; trifluoroacetic acid
• Synonyms: 6-Bromo-4-oxo-3,4-dihydrospiro[(2H)-benzo(e)[1,3]oxazine-2,4'-piperidine trifluoroaceticacid salt

Database IDs

• CAS Number: 691868-46-9
• MDL Number: MFCD05865143
• PubChem SID: 162087148
• PubChem CID: 2794772

CALCULATED PROPERTIES

• Acid pKa: 13.398593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1175381
• LogD (pH = 7.4): -0.0049263397
• Log P: 2.0519814
• Molar Refractivity: 66.6543 cm^3
• Polarizability: 25.977999 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%