4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 296382
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: c1cc(cc(c1)C(F)(F)F)C1(CCNCC1)O
• Canonical SMILES: OC1(CCNCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)10-3-1-2-9(8-10)11(17)4-6-16-7-5-11/h1-3,8,16-17H,4-7H2
• InChIKey: ILKPZCKFWLTEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 4-Hydroxy-4-[(3-trifluoromethyl)phenyl]piperidine; 4-[3-(Trifluoromethyl)phenyl]-4-piperidinol; 4-[3-(TrifluoroMethyl)phenyl]-4-piperidinol; 4-[3-(三氟甲基)苯基]-4-哌啶

Database IDs

• CAS Number: 2249-28-7
• EC Number: 218-840-3
• MDL Number: MFCD00044832
• PubChem SID: 180681913
• PubChem CID: 75255

CALCULATED PROPERTIES

• Acid pKa: 13.932642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5015453
• LogD (pH = 7.4): -0.31363732
• Log P: 1.6512715
• Molar Refractivity: 58.8936 cm^3
• Polarizability: 22.028955 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%