butyl[(2-fluorophenyl)methyl]amine

• ChemBase ID: 312515
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: c1(c(F)cccc1)CNCCCC
• Canonical SMILES: CCCCNCc1ccccc1F
• InChI: InChI=1S/C11H16FN/c1-2-3-8-13-9-10-6-4-5-7-11(10)12/h4-7,13H,2-3,8-9H2,1H3
• InChIKey: WSMSXSDYRRSIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(2-fluorophenyl)methyl]amine
• IUPAC Traditional name: butyl[(2-fluorophenyl)methyl]amine
• Synonyms: N-(2-fluorobenzyl)-1-butanamine

Database IDs

• CAS Number: 60509-33-3
• MDL Number: MFCD07407517

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