3-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde

• ChemBase ID: 44356
• Molecular Formular: C15H18F3NO
• Molecular Mass: 285.3047296
• Monoisotopic Mass: 285.13404886
• SMILES: C1(CCN(CC1)CCc1cccc(c1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)CCN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO/c16-15(17,18)14-5-8-19(9-6-14)7-4-12-2-1-3-13(10-12)11-20/h1-3,10-11,14H,4-9H2
• InChIKey: GLQWIAKPLYCPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde
• IUPAC Traditional name: 3-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde
• Synonyms: 3-{2-[4-(Trifluoromethyl)piperidin-1-yl]ethyl}benzaldehyde; 3-{2-[4-(Trifluoromethyl)piperidino]-ethyl}benzenecarbaldehyde; 3-{2-[4-(trifluoromethyl)piperidino]ethyl}benzenecarbaldehyde

Database IDs

• MDL Number: MFCD09864684
• PubChem SID: 162049119
• PubChem CID: 42544137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1550814
• LogD (pH = 7.4): 2.8586414
• Log P: 3.3304856
• Molar Refractivity: 73.4882 cm^3
• Polarizability: 26.876045 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%