[(4-fluorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 264829
• Molecular Formular: C10H11ClFN
• Molecular Mass: 199.6524432
• Monoisotopic Mass: 199.05640526
• SMILES: C(#C)CNCc1ccc(F)cc1.Cl
• Canonical SMILES: C#CCNCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H10FN.ClH/c1-2-7-12-8-9-3-5-10(11)6-4-9;/h1,3-6,12H,7-8H2;1H
• InChIKey: VTYCQIYBMHPAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: [(4-fluorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• Synonyms: [(4-fluorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD07170806
• PubChem SID: 164320739
• PubChem CID: 17332753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.79798114
• LogD (pH = 7.4): 0.9114559
• Log P: 1.9023796
• Molar Refractivity: 47.1026 cm^3
• Polarizability: 17.766838 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%