4-{[(4-chloro-2-fluorophenyl)amino]methyl}piperidin-4-ol

• ChemBase ID: 61676
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: c1(cc(ccc1NCC1(CCNCC1)O)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NCC1(O)CCNCC1
• InChI: InChI=1S/C12H16ClFN2O/c13-9-1-2-11(10(14)7-9)16-8-12(17)3-5-15-6-4-12/h1-2,7,15-17H,3-6,8H2
• InChIKey: JJBLRCNVYLCYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chloro-2-fluorophenyl)amino]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-{[(4-chloro-2-fluorophenyl)amino]methyl}piperidin-4-ol
• Synonyms: 4-{[(4-chloro-2-fluorophenyl)amino]methyl}piperidin-4-ol; 4-{[(4-Chloro-2-fluorophenyl)amino]-methyl}piperidin-4-ol

Database IDs

• MDL Number: MFCD20232914
• PubChem SID: 162027417
• PubChem CID: 56773869

CALCULATED PROPERTIES

• Acid pKa: 14.326053
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.127642
• LogD (pH = 7.4): -1.1917164
• Log P: 1.0701954
• Molar Refractivity: 67.6113 cm^3
• Polarizability: 25.502207 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 132 °C; 131-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%