[(3-fluorophenyl)methyl](propyl)amine

• ChemBase ID: 291011
• Molecular Formular: C10H14FN
• Molecular Mass: 167.2232632
• Monoisotopic Mass: 167.11102767
• SMILES: CCCNCc1cccc(F)c1
• Canonical SMILES: CCCNCc1cccc(c1)F
• InChI: InChI=1S/C10H14FN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3
• InChIKey: OORHPLFSYCEZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](propyl)amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl](propyl)amine
• Synonyms: N-(3-Fluorobenzyl)propan-1-amine

Database IDs

• CAS Number: 90389-86-9
• PubChem SID: 180676542
• PubChem CID: 457580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.63605386
• LogD (pH = 7.4): 0.35754192
• Log P: 2.553627
• Molar Refractivity: 48.795 cm^3
• Polarizability: 18.86499 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%