butyl[(2-fluorophenyl)methyl]amine hydrochloride

• ChemBase ID: 268541
• Molecular Formular: C11H17ClFN
• Molecular Mass: 217.7107832
• Monoisotopic Mass: 217.10335545
• SMILES: c1(c(F)cccc1)CNCCCC.Cl
• Canonical SMILES: CCCCNCc1ccccc1F.Cl
• InChI: InChI=1S/C11H16FN.ClH/c1-2-3-8-13-9-10-6-4-5-7-11(10)12;/h4-7,13H,2-3,8-9H2,1H3;1H
• InChIKey: CVGFNCVTPYFDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(2-fluorophenyl)methyl]amine hydrochloride
• IUPAC Traditional name: butyl[(2-fluorophenyl)methyl]amine hydrochloride
• Synonyms: butyl[(2-fluorophenyl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD07110015
• PubChem SID: 164324451
• PubChem CID: 12285044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1069635
• LogD (pH = 7.4): 1.23248
• Log P: 2.9981956
• Molar Refractivity: 53.396 cm^3
• Polarizability: 20.708122 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%