3-(2-fluorophenyl)pyrrolidine

• ChemBase ID: 118440
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: c1(c(F)cccc1)C1CNCC1
• Canonical SMILES: Fc1ccccc1C1CNCC1
• InChI: InChI=1S/C10H12FN/c11-10-4-2-1-3-9(10)8-5-6-12-7-8/h1-4,8,12H,5-7H2
• InChIKey: LFPKQKJXQFPLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)pyrrolidine
• IUPAC Traditional name: 3-(2-fluorophenyl)pyrrolidine
• Synonyms: 3-(2-fluorophenyl)pyrrolidine hydrochloride; 3-(2-Fluorophenyl)pyrrolidine

Database IDs

• CAS Number: 885277-79-2; 72216-04-7
• MDL Number: MFCD06739027; MFCD03094757
• PubChem SID: 162102611
• PubChem CID: 19882623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3832904
• LogD (pH = 7.4): -1.133274
• Log P: 1.8543978
• Molar Refractivity: 47.0174 cm^3
• Polarizability: 18.06184 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.873

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl