4-fluoro-2-(piperidine-4-carbonyl)phenol

• ChemBase ID: 118856
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: c1(C(=O)C2CCNCC2)c(ccc(c1)F)O
• Canonical SMILES: O=C(c1cc(F)ccc1O)C1CCNCC1
• InChI: InChI=1S/C12H14FNO2/c13-9-1-2-11(15)10(7-9)12(16)8-3-5-14-6-4-8/h1-2,7-8,14-15H,3-6H2
• InChIKey: ZULBLCPLJYOXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(piperidine-4-carbonyl)phenol
• IUPAC Traditional name: 4-fluoro-2-(piperidine-4-carbonyl)phenol
• Synonyms: (5-fluoro-2-hydroxyphenyl)(piperidin-4-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD06409283
• PubChem SID: 162102578
• PubChem CID: 44669094

CALCULATED PROPERTIES

• Acid pKa: 9.638637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0957462
• LogD (pH = 7.4): -0.3997498
• Log P: 1.4592823
• Molar Refractivity: 59.0897 cm^3
• Polarizability: 22.51723 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.599

Product Information

• Purity: 95+%
• Salt Data: HCl