2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzaldehyde

• ChemBase ID: 96555
• Molecular Formular: C17H16F3N3O
• Molecular Mass: 335.3236496
• Monoisotopic Mass: 335.12454681
• SMILES: N1(c2ccc(cn2)C(F)(F)F)CCN(c2ccccc2C=O)CC1
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O/c18-17(19,20)14-5-6-16(21-11-14)23-9-7-22(8-10-23)15-4-2-1-3-13(15)12-24/h1-6,11-12H,7-10H2
• InChIKey: IQYINUQJLSBDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzaldehyde
• IUPAC Traditional name: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzaldehyde
• Synonyms: 2-{4-[5-(trifluoromethyl)-2-pyridyl]piperazino}benzaldehyde

Database IDs

• MDL Number: MFCD00662543
• PubChem SID: 162083204
• PubChem CID: 2781707

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6020901
• LogD (pH = 7.4): 3.7837284
• Log P: 3.7866654
• Molar Refractivity: 87.7495 cm^3
• Polarizability: 30.907938 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true