N-[(2-chloro-6-fluorophenyl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 250137
• Molecular Formular: C10H12Cl2FN
• Molecular Mass: 236.1133832
• Monoisotopic Mass: 235.03308297
• SMILES: c1(CNC2CC2)c(F)cccc1Cl.Cl
• Canonical SMILES: Fc1cccc(c1CNC1CC1)Cl.Cl
• InChI: InChI=1S/C10H11ClFN.ClH/c11-9-2-1-3-10(12)8(9)6-13-7-4-5-7;/h1-3,7,13H,4-6H2;1H
• InChIKey: AMMOCVAIEAYICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropylamine hydrochloride

Database IDs

• MDL Number: MFCD07111203
• PubChem SID: 164306047
• PubChem CID: 16253052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3447837
• LogD (pH = 7.4): 2.0754738
• Log P: 2.7439058
• Molar Refractivity: 51.5384 cm^3
• Polarizability: 20.031464 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%
• Salt Data: HCl