3-(2-fluorophenyl)propan-1-amine

• ChemBase ID: 307657
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(c(CCCN)cccc1)F
• Canonical SMILES: NCCCc1ccccc1F
• InChI: InChI=1S/C9H12FN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5,7,11H2
• InChIKey: RTVQQTKPOFRHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(2-fluorophenyl)propan-1-amine
• Synonyms: 3-(2-fluorophenyl)propan-1-amine; 3-(2-FLUORO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 91319-62-9
• MDL Number: MFCD07374076

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0450419
• LogD (pH = 7.4): -0.5225501
• Log P: 1.974946
• Molar Refractivity: 44.1038 cm^3
• Polarizability: 16.95047 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Product Information

• Purity: 98%