[(1S)-1-(4-fluorophenyl)ethyl](methyl)amine

• ChemBase ID: 94846
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: Fc1ccc(cc1)[C@@H](NC)C
• Canonical SMILES: CN[C@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C9H12FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3/t7-/m0/s1
• InChIKey: YORRIBKELCOOIJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-(4-fluorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [(1S)-1-(4-fluorophenyl)ethyl](methyl)amine
• Synonyms: (1R)-N-[1-(4-Fluorophenyl)ethyl]methylamine; (1R)-1-(4-Fluorophenyl)-N-methylethylamine 98%

Database IDs

• CAS Number: 672906-68-2
• PubChem SID: 162081500
• PubChem CID: 8120202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0904983
• LogD (pH = 7.4): -0.043074764
• Log P: 2.0908716
• Molar Refractivity: 43.9412 cm^3
• Polarizability: 17.022034 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant