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

• ChemBase ID: 312613
• Molecular Formular: C10H10FN
• Molecular Mass: 163.1915032
• Monoisotopic Mass: 163.07972755
• SMILES: C(#C)CNCc1ccc(F)cc1
• Canonical SMILES: C#CCNCc1ccc(cc1)F
• InChI: InChI=1S/C10H10FN/c1-2-7-12-8-9-3-5-10(11)6-4-9/h1,3-6,12H,7-8H2
• InChIKey: ZFPBOTMQBZSPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892596-78-0
• MDL Number: MFCD07411979

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