(1S)-1-(4-fluorophenyl)butan-1-amine

• ChemBase ID: 289829
• Molecular Formular: C10H14FN
• Molecular Mass: 167.2232632
• Monoisotopic Mass: 167.11102767
• SMILES: CCC[C@@H](c1ccc(F)cc1)N
• Canonical SMILES: CCC[C@@H](c1ccc(cc1)F)N
• InChI: InChI=1S/C10H14FN/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10H,2-3,12H2,1H3/t10-/m0/s1
• InChIKey: ZIQUQHBBALXDFL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-fluorophenyl)butan-1-amine
• IUPAC Traditional name: (1S)-1-(4-fluorophenyl)butan-1-amine
• Synonyms: (S)-1-(4-Fluorophenyl)butan-1-amine

Database IDs

• CAS Number: 321840-52-2
• PubChem SID: 180675360
• PubChem CID: 28165474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37904313
• LogD (pH = 7.4): 0.39832032
• Log P: 2.6253822
• Molar Refractivity: 48.2916 cm^3
• Polarizability: 18.864552 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%