{1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 308013
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: N1(Cc2c(F)cccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C12H17FN2/c13-12-4-2-1-3-11(12)9-15-6-5-10(7-14)8-15/h1-4,10H,5-9,14H2
• InChIKey: LPGFHFDNRSIKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methanamine
• Synonyms: 1-[1-(2-fluorobenzyl)-3-pyrrolidinyl]methanamine

Database IDs

• CAS Number: 1017417-50-3
• MDL Number: MFCD09941662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8435013
• LogD (pH = 7.4): -1.7219944
• Log P: 1.3261111
• Molar Refractivity: 60.3171 cm^3
• Polarizability: 23.346125 Å^3
• Polar Surface Area: 29.26 Å^2