7-(trifluoromethoxy)quinolin-4-amine hydrochloride

• ChemBase ID: 257403
• Molecular Formular: C10H8ClF3N2O
• Molecular Mass: 264.6315296
• Monoisotopic Mass: 264.02772523
• SMILES: C(Oc1cc2c(cc1)c(N)ccn2)(F)(F)F.Cl
• Canonical SMILES: Nc1ccnc2c1ccc(c2)OC(F)(F)F.Cl
• InChI: InChI=1S/C10H7F3N2O.ClH/c11-10(12,13)16-6-1-2-7-8(14)3-4-15-9(7)5-6;/h1-5H,(H2,14,15);1H
• InChIKey: SVFPXROVAYDDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethoxy)quinolin-4-amine hydrochloride
• IUPAC Traditional name: 7-(trifluoromethoxy)quinolin-4-amine hydrochloride
• Synonyms: 7-(trifluoromethoxy)quinolin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD11505420
• PubChem SID: 164313313
• PubChem CID: 42886358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4130212
• LogD (pH = 7.4): 2.0361319
• Log P: 2.733086
• Molar Refractivity: 47.75 cm^3
• Polarizability: 19.842525 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%