3-(4-fluorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 814680
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: Cl.C(CCc1ccc(cc1)F)N
• Canonical SMILES: NCCCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H12FN.ClH/c10-9-5-3-8(4-6-9)2-1-7-11;/h3-6H,1-2,7,11H2;1H
• InChIKey: SPCHQJAYNSMLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(4-fluorophenyl)propan-1-amine hydrochloride
• Synonyms: 3-(4-fluorophenyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 101488-65-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0450435
• LogD (pH = 7.4): -0.52258635
• Log P: 1.974946
• Molar Refractivity: 44.1038 cm^3
• Polarizability: 16.948704 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%