N-[(4-fluorophenyl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 55572
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: C1(CC1)NCc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)CNC1CC1.Cl
• InChI: InChI=1S/C10H12FN.ClH/c11-9-3-1-8(2-4-9)7-12-10-5-6-10;/h1-4,10,12H,5-7H2;1H
• InChIKey: NHQRVZCHUPJWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-(4-Fluorobenzyl)cyclopropanamine hydrochloride

Database IDs

• CAS Number: 473732-87-5
• MDL Number: MFCD07110865
• PubChem SID: 162060335
• PubChem CID: 17294527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9825984
• LogD (pH = 7.4): 0.3098106
• Log P: 2.139861
• Molar Refractivity: 46.7336 cm^3
• Polarizability: 18.135466 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false