1-[(2-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol

• ChemBase ID: 49183
• Molecular Formular: C11H15FN2O
• Molecular Mass: 210.2480032
• Monoisotopic Mass: 210.11684133
• SMILES: c1(CN2CC(CC2)O)c(ccc(c1)F)N
• Canonical SMILES: OC1CCN(C1)Cc1cc(F)ccc1N
• InChI: InChI=1S/C11H15FN2O/c12-9-1-2-11(13)8(5-9)6-14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,6-7,13H2
• InChIKey: HDILMWDITOVIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[(2-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
• Synonyms: 1-(2-Amino-5-fluorobenzyl)-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13562333
• PubChem SID: 162053946
• PubChem CID: 53407941

CALCULATED PROPERTIES

• Acid pKa: 14.846679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9063954
• LogD (pH = 7.4): -0.15251231
• Log P: 0.4865184
• Molar Refractivity: 58.3764 cm^3
• Polarizability: 21.759148 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false