1-[3-(aminomethyl)-4-fluorobut-3-en-1-yl]-4-fluorobenzene

• ChemBase ID: 128426
• Molecular Formular: C11H13F2N
• Molecular Mass: 197.2244264
• Monoisotopic Mass: 197.10160586
• SMILES: Fc1ccc(cc1)CC/C(=C/F)/CN
• Canonical SMILES: NC/C(=C\F)/CCc1ccc(cc1)F
• InChI: InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2
• InChIKey: VXLBSYHAEKDUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)-4-fluorobut-3-en-1-yl]-4-fluorobenzene
• IUPAC Traditional name: mofegiline
• Synonyms: MDL-72,974A; Mofegiline

Database IDs

• CAS Number: 119386-96-8
• PubChem SID: 162222733
• PubChem CID: 6437850; 6504737
• Chemspider ID: 4942371
• Unique Ingredient Identifier: 1FMJ6D8Y1B
• Wikipedia Title: Mofegiline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6244039
• LogD (pH = 7.4): 0.2528159
• Log P: 2.3706503
• Molar Refractivity: 53.0901 cm^3
• Polarizability: 20.09901 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Urine
• Half Life: 1-3 hours
• Legal Status: Non-regulated