(4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 245377
• Molecular Formular: C10H10Cl2FN3O
• Molecular Mass: 278.1103032
• Monoisotopic Mass: 277.01849554
• SMILES: c1(nc(on1)C)C(c1cc(c(cc1)Cl)F)N.Cl
• Canonical SMILES: Cc1onc(n1)C(c1ccc(c(c1)F)Cl)N.Cl
• InChI: InChI=1S/C10H9ClFN3O.ClH/c1-5-14-10(15-16-5)9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,13H2,1H3;1H
• InChIKey: ACLAWZPAVIFHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• Synonyms: (4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD23144051
• PubChem SID: 164301287
• PubChem CID: 71757700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7976404
• LogD (pH = 7.4): 2.0945942
• Log P: 2.215858
• Molar Refractivity: 58.478 cm^3
• Polarizability: 21.841806 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.919

Product Information

• Purity: 95%