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

• ChemBase ID: 272891
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1c(F)cccc1CCCN
• Canonical SMILES: NCCCc1cccc(c1)F
• InChI: InChI=1S/C9H12FN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4,6,11H2
• InChIKey: ADUXAXYDDGXYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 3-(3-fluorophenyl)propan-1-amine
• Synonyms: 3-(3-fluorophenyl)propan-1-amine

Database IDs

• CAS Number: 104774-86-9
• MDL Number: MFCD07374077
• PubChem SID: 164328801
• PubChem CID: 22669080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0450433
• LogD (pH = 7.4): -0.52258605
• Log P: 1.974946
• Molar Refractivity: 44.1038 cm^3
• Polarizability: 16.949087 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%; 98%