[2-(4-fluorophenyl)ethyl](methyl)amine

• ChemBase ID: 263138
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(F)ccc(cc1)CCNC
• Canonical SMILES: CNCCc1ccc(cc1)F
• InChI: InChI=1S/C9H12FN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3
• InChIKey: NCBPDSPIVAMJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(4-fluorophenyl)ethyl](methyl)amine
• Synonyms: [2-(4-fluorophenyl)ethyl](methyl)amine; [2-(4-FLUORO-PHENYL)-ETHYL]-METHYL-AMINE

Database IDs

• CAS Number: 405-68-5
• MDL Number: MFCD06738717
• PubChem SID: 164319048
• PubChem CID: 120234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2593713
• LogD (pH = 7.4): -0.60909593
• Log P: 1.9629577
• Molar Refractivity: 44.2774 cm^3
• Polarizability: 16.947947 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%; 98%