2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 17172
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: C(c1c(cccc1)F)(N1CCCC1)CN
• Canonical SMILES: NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C12H17FN2/c13-11-6-2-1-5-10(11)12(9-14)15-7-3-4-8-15/h1-2,5-6,12H,3-4,7-9,14H2
• InChIKey: UBXMLEAKOYMGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(2-fluorophenyl)-2-pyrrolidin-1-ylethanamine; 2-(2-Fluoro-phenyl)-2-pyrrolidin-1-yl-ethylamine; 2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethanamine

Database IDs

• CAS Number: 876716-16-4
• MDL Number: MFCD07186411
• PubChem SID: 160980479
• PubChem CID: 3159644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0041506
• LogD (pH = 7.4): 0.13704525
• Log P: 1.7259252
• Molar Refractivity: 59.9781 cm^3
• Polarizability: 23.345448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false