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

• ChemBase ID: 24011
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: c1(ccc(cc1)F)C(N)CC.Cl
• Canonical SMILES: CCC(c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C9H12FN.ClH/c1-2-9(11)7-3-5-8(10)6-4-7;/h3-6,9H,2,11H2,1H3;1H
• InChIKey: SNOAOHJQSMWUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)propan-1-amine hydrochloride
• Synonyms: 1-(4-Fluoro-phenyl)-propylamine hydrochloride

Database IDs

• MDL Number: MFCD09698672
• PubChem SID: 160987318
• PubChem CID: 46735930

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
• TSCA Listed: false