2-fluoro-N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 278803
• Molecular Formular: C14H16F4N2O
• Molecular Mass: 304.2832528
• Monoisotopic Mass: 304.11987602
• SMILES: C(=O)(c1c(F)cccc1)N(CC(F)(F)F)C1CCNCC1
• Canonical SMILES: Fc1ccccc1C(=O)N(C1CCNCC1)CC(F)(F)F
• InChI: InChI=1S/C14H16F4N2O/c15-12-4-2-1-3-11(12)13(21)20(9-14(16,17)18)10-5-7-19-8-6-10/h1-4,10,19H,5-9H2
• InChIKey: HSJACNKFYZXKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 2-fluoro-N-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD13737727
• PubChem SID: 164334713
• PubChem CID: 43603414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2073694
• LogD (pH = 7.4): -0.52245724
• Log P: 2.0127945
• Molar Refractivity: 70.7527 cm^3
• Polarizability: 25.940351 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%