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

• ChemBase ID: 261971
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: c1(c(F)cccc1)CNCC=C.Cl
• Canonical SMILES: C=CCNCc1ccccc1F.Cl
• InChI: InChI=1S/C10H12FN.ClH/c1-2-7-12-8-9-5-3-4-6-10(9)11;/h2-6,12H,1,7-8H2;1H
• InChIKey: LIZVRPBEGIJHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07110339
• PubChem SID: 164317881
• PubChem CID: 17294037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.25318468
• LogD (pH = 7.4): 1.4655893
• Log P: 2.4055464
• Molar Refractivity: 48.6851 cm^3
• Polarizability: 18.625233 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%