(8-bromoquinolin-4-yl)methanamine; trifluoroacetic acid

• ChemBase ID: 52792
• Molecular Formular: C12H10BrF3N2O2
• Molecular Mass: 351.1192096
• Monoisotopic Mass: 349.98777423
• SMILES: c1cc(c2c(c1)c(ccn2)CN)Br.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCc1ccnc2c1cccc2Br
• InChI: InChI=1S/C10H9BrN2.C2HF3O2/c11-9-3-1-2-8-7(6-12)4-5-13-10(8)9;3-2(4,5)1(6)7/h1-5H,6,12H2;(H,6,7)
• InChIKey: FZNGTRGKARISHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-bromoquinolin-4-yl)methanamine; trifluoroacetic acid
• IUPAC Traditional name: (8-bromoquinolin-4-yl)methanamine; trifluoroacetic acid
• Synonyms: (8-Bromoquinolin-4-yl)methanamine 2,2,2-trifluoroacetate

Database IDs

• MDL Number: MFCD12922542
• PubChem SID: 162057555
• PubChem CID: 46863915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96665585
• LogD (pH = 7.4): -0.062172044
• Log P: 2.0254216
• Molar Refractivity: 56.0755 cm^3
• Polarizability: 22.977745 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false