3-(4-fluorophenyl)pyrrolidine

• ChemBase ID: 93074
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: N1CCC(c2ccc(cc2)F)C1
• Canonical SMILES: Fc1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C10H12FN/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-4,9,12H,5-7H2
• InChIKey: IWOQWISAVOSATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)pyrrolidine
• IUPAC Traditional name: 3-(4-fluorophenyl)pyrrolidine
• Synonyms: 4-(Pyrrolidin-3-yl)fluorobenzene; 3-(4-Fluorophenyl)pyrrolidine

Database IDs

• CAS Number: 144620-11-1; 1029636-03-0
• MDL Number: MFCD03032760
• PubChem SID: 162079770
• PubChem CID: 3159729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3848908
• LogD (pH = 7.4): -1.2111542
• Log P: 1.8543978
• Molar Refractivity: 47.0174 cm^3
• Polarizability: 18.060102 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

Product Information

• Purity: 95%; 95+%; 98%