3-[(3-fluorophenyl)methyl]pyrrolidin-3-ol

• ChemBase ID: 241867
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: C1(Cc2cc(F)ccc2)(CCNC1)O
• Canonical SMILES: Fc1cccc(c1)CC1(O)CNCC1
• InChI: InChI=1S/C11H14FNO/c12-10-3-1-2-9(6-10)7-11(14)4-5-13-8-11/h1-3,6,13-14H,4-5,7-8H2
• InChIKey: NYDFCAJRPUFZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]pyrrolidin-3-ol
• Synonyms: 3-[(3-fluorophenyl)methyl]pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD18368662
• PubChem SID: 164297777
• PubChem CID: 63587925

CALCULATED PROPERTIES

• Acid pKa: 14.243769
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0878716
• LogD (pH = 7.4): -1.6623007
• Log P: 1.1448264
• Molar Refractivity: 53.0259 cm^3
• Polarizability: 20.53258 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%