1-(4-fluorophenyl)propan-1-amine

• ChemBase ID: 16973
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(ccc(cc1)F)C(CC)N
• Canonical SMILES: CCC(c1ccc(cc1)F)N
• InChI: InChI=1S/C9H12FN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3
• InChIKey: BWZFVQWUKNCKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 1-(4-fluorophenyl)propan-1-amine
• Synonyms: 1-(4-fluorophenyl)propan-1-amine; 1-(4-Fluoro-phenyl)-propylamine; 1-(4-Fluorophenyl)propan-1-amine; 1-(4-Fluorophenyl)propylamine 97%

Database IDs

• CAS Number: 74877-10-4
• MDL Number: MFCD07186373
• PubChem SID: 160980280
• PubChem CID: 6483901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8241099
• LogD (pH = 7.4): -0.05283639
• Log P: 2.1808136
• Molar Refractivity: 43.6906 cm^3
• Polarizability: 17.022024 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false