1-(4-amino-2-fluorophenyl)piperidin-4-ol

• ChemBase ID: 47851
• Molecular Formular: C11H15FN2O
• Molecular Mass: 210.2480032
• Monoisotopic Mass: 210.11684133
• SMILES: N1(c2c(cc(cc2)N)F)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1F)N
• InChI: InChI=1S/C11H15FN2O/c12-10-7-8(13)1-2-11(10)14-5-3-9(15)4-6-14/h1-2,7,9,15H,3-6,13H2
• InChIKey: SGEHCBYRSCYRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-fluorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-amino-2-fluorophenyl)piperidin-4-ol
• Synonyms: 1-(4-Amino-2-fluorophenyl)-4-piperidinol

Database IDs

• CAS Number: 873537-51-0
• MDL Number: MFCD11193222
• PubChem SID: 162052614
• PubChem CID: 28972586

CALCULATED PROPERTIES

• Acid pKa: 15.177858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62346375
• LogD (pH = 7.4): 0.7118717
• Log P: 0.7131252
• Molar Refractivity: 59.1277 cm^3
• Polarizability: 21.388931 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false