[1-(3-fluorophenyl)ethyl](methyl)amine

• ChemBase ID: 94905
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: Fc1cc(ccc1)C(C)NC
• Canonical SMILES: CNC(c1cccc(c1)F)C
• InChI: InChI=1S/C9H12FN/c1-7(11-2)8-4-3-5-9(10)6-8/h3-7,11H,1-2H3
• InChIKey: PZBFMZHXSLJFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-fluorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(3-fluorophenyl)ethyl](methyl)amine
• Synonyms: 1-(3-Fluorophenyl)-N-methylethylamine; alpha,N-Dimethyl-3-fluorobenzylamine

Database IDs

• CAS Number: 820209-02-7
• MDL Number: MFCD07784285
• PubChem SID: 162081559
• PubChem CID: 21251055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0793514
• LogD (pH = 7.4): 0.029704465
• Log P: 2.0908716
• Molar Refractivity: 43.9412 cm^3
• Polarizability: 17.022017 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant