[(1S)-1-(2-fluorophenyl)ethyl](methyl)amine

• ChemBase ID: 94185
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: Fc1c(cccc1)[C@@H](NC)C
• Canonical SMILES: CN[C@H](c1ccccc1F)C
• InChI: InChI=1S/C9H12FN/c1-7(11-2)8-5-3-4-6-9(8)10/h3-7,11H,1-2H3/t7-/m0/s1
• InChIKey: QEHQNPXQYYTODW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-(2-fluorophenyl)ethyl](methyl)amine
• IUPAC Traditional name: [(1S)-1-(2-fluorophenyl)ethyl](methyl)amine
• Synonyms: (R)-N-[1-(2-Fluorophenyl)ethyl]methylamine; (R)-alpha,N-Dimethyl-2-fluorobenzylamine; (1R)-1-(2-Fluorophenyl)-N-methylethylamine

Database IDs

• CAS Number: 1212121-08-8
• MDL Number: MFCD07779097
• PubChem SID: 162080840
• PubChem CID: 40787007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.94762623
• LogD (pH = 7.4): 0.523185
• Log P: 2.0908716
• Molar Refractivity: 43.9412 cm^3
• Polarizability: 17.021875 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant