{1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl}methanol

• ChemBase ID: 234445
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: N1(Cc2ccc(F)cc2)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-7-1-2-12(14)9-15/h3-6,12,15H,1-2,7-9H2
• InChIKey: GNRVSNDRVLFXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl}methanol
• IUPAC Traditional name: {1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl}methanol
• Synonyms: [1-(4-fluorobenzyl)pyrrolidin-2-yl]methanol

Database IDs

• CAS Number: 864415-55-4
• MDL Number: MFCD01652941
• PubChem SID: 164290355
• PubChem CID: 3812046

CALCULATED PROPERTIES

• Acid pKa: 15.112015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0454197
• LogD (pH = 7.4): 0.70522577
• Log P: 1.8328071
• Molar Refractivity: 58.3206 cm^3
• Polarizability: 22.443869 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%