3-(2-fluorophenoxy)pyrrolidine

• ChemBase ID: 21031
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: c1(OC2CCNC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1OC1CNCC1
• InChI: InChI=1S/C10H12FNO/c11-9-3-1-2-4-10(9)13-8-5-6-12-7-8/h1-4,8,12H,5-7H2
• InChIKey: VBCSXAGXHQORMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-fluorophenoxy)pyrrolidine
• Synonyms: 3-(2-Fluorophenoxy)pyrrolidine

Database IDs

• CAS Number: 946681-67-0
• MDL Number: MFCD08687903
• PubChem SID: 160984338
• PubChem CID: 24902289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6863436
• LogD (pH = 7.4): -1.1529404
• Log P: 1.5420749
• Molar Refractivity: 48.0286 cm^3
• Polarizability: 18.829048 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false