1-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

• ChemBase ID: 66383
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: N1(CCC(CC1)C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)10-1-3-11(4-2-10)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19)
• InChIKey: CZYGUSOIAORVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• Synonyms: 1-(4-Trifluoromethylphenyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 607354-69-8
• MDL Number: MFCD05864757
• PubChem SID: 162032121
• PubChem CID: 11033023

CALCULATED PROPERTIES

• Acid pKa: 4.1500173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.733951
• LogD (pH = 7.4): 0.11629247
• Log P: 1.9824194
• Molar Refractivity: 64.8422 cm^3
• Polarizability: 23.50278 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%