1-[(2-amino-5-fluorophenyl)methyl]piperidin-4-ol

• ChemBase ID: 49194
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: c1(CN2CCC(CC2)O)c(ccc(c1)F)N
• Canonical SMILES: OC1CCN(CC1)Cc1cc(F)ccc1N
• InChI: InChI=1S/C12H17FN2O/c13-10-1-2-12(14)9(7-10)8-15-5-3-11(16)4-6-15/h1-2,7,11,16H,3-6,8,14H2
• InChIKey: JZDJWMNAMXJIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-amino-5-fluorophenyl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(2-amino-5-fluorophenyl)methyl]piperidin-4-ol
• Synonyms: 1-(2-Amino-5-fluorobenzyl)-4-piperidinol

Database IDs

• MDL Number: MFCD12171386
• PubChem SID: 162053957
• PubChem CID: 43443712

CALCULATED PROPERTIES

• Acid pKa: 15.179255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7315073
• LogD (pH = 7.4): -4.5628598E-4
• Log P: 0.54647815
• Molar Refractivity: 63.2418 cm^3
• Polarizability: 23.594402 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