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

• ChemBase ID: 101773
• Molecular Formular: C15H15BrF3NO4
• Molecular Mass: 410.1831096
• Monoisotopic Mass: 409.01365463
• SMILES: c12C(=O)CC3(Oc1ccc(c2)Br)CCNCC3.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.Brc1ccc2c(c1)C(=O)CC1(O2)CCNCC1
• InChI: InChI=1S/C13H14BrNO2.C2HF3O2/c14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13;3-2(4,5)1(6)7/h1-2,7,15H,3-6,8H2;(H,6,7)
• InChIKey: DTYWPXUDUAWPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one; trifluoroacetic acid
• IUPAC Traditional name: 6-bromo-3H-spiro[1-benzopyran-2,4'-piperidine]-4-one; trifluoroacetic acid
• Synonyms: 6-bromospiro[chromene-2,4'-piperidin]-4(3H)-one trifluoroacetate

Database IDs

• CAS Number: 690632-09-8
• MDL Number: MFCD05865145
• PubChem SID: 162088873
• PubChem CID: 2794777

CALCULATED PROPERTIES

• Acid pKa: 14.159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.549622
• LogD (pH = 7.4): -0.61460465
• Log P: 1.6478434
• Molar Refractivity: 68.7331 cm^3
• Polarizability: 26.812195 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%