2-(3-fluorophenyl)pyrrolidine

• ChemBase ID: 50906
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: c1(C2NCCC2)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCN1
• InChI: InChI=1S/C10H12FN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2
• InChIKey: OADZVVBVXBBMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)pyrrolidine
• IUPAC Traditional name: 2-(3-fluorophenyl)pyrrolidine
• Synonyms: 2-(3-fluorophenyl)pyrrolidine; 2-(3-Fluoro-phenyl)-pyrrolidine

Database IDs

• CAS Number: 298690-72-9
• MDL Number: MFCD02663475
• PubChem SID: 162055669
• PubChem CID: 3912402

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0924941
• LogD (pH = 7.4): -0.6571805
• Log P: 2.139861
• Molar Refractivity: 46.7336 cm^3
• Polarizability: 18.13497 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%