1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 241340
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: C(C(c1ccc(cc1)F)O)C1NCCC1
• Canonical SMILES: Fc1ccc(cc1)C(CC1CCCN1)O
• InChI: InChI=1S/C12H16FNO/c13-10-5-3-9(4-6-10)12(15)8-11-2-1-7-14-11/h3-6,11-12,14-15H,1-2,7-8H2
• InChIKey: UTJNCRYNTQHBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethanol
• Synonyms: 1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD21950319
• PubChem SID: 164297250
• PubChem CID: 71756765

CALCULATED PROPERTIES

• Acid pKa: 14.394464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6677713
• LogD (pH = 7.4): -1.3993624
• Log P: 1.5694859
• Molar Refractivity: 57.5615 cm^3
• Polarizability: 22.441689 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%