2,2,2-trifluoro-N-(7-nitro-9H-fluoren-2-yl)acetamide

• ChemBase ID: 138500
• Molecular Formular: C15H9F3N2O3
• Molecular Mass: 322.2387696
• Monoisotopic Mass: 322.05652682
• SMILES: c1cc2c(cc1NC(=O)C(F)(F)F)Cc1c2ccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc2c(c1)Cc1c2ccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H9F3N2O3/c16-15(17,18)14(21)19-10-1-3-12-8(6-10)5-9-7-11(20(22)23)2-4-13(9)12/h1-4,6-7H,5H2,(H,19,21)
• InChIKey: KQTBJIDQYNJEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(7-nitro-9H-fluoren-2-yl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(7-nitro-9H-fluoren-2-yl)acetamide
• Synonyms: 7-Nitro-2-(2,2,2-trifluoroacetamido)fluorene; 7-硝基-2-(2,2,2-三氟乙酰氨基)芴

Database IDs

• CAS Number: 2926-70-7
• MDL Number: MFCD00010777
• PubChem SID: 162232755
• PubChem CID: 18032

CALCULATED PROPERTIES

• Acid pKa: 10.747719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0490403
• LogD (pH = 7.4): 4.048857
• Log P: 4.0490427
• Molar Refractivity: 78.0713 cm^3
• Polarizability: 28.343166 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AC6491000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H9F3N2O3