2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-4-carboxamide

• ChemBase ID: 95858
• Molecular Formular: C21H9F3N4O8
• Molecular Mass: 502.3133696
• Monoisotopic Mass: 502.03724793
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)Nc1cc(ccc1)C(F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H9F3N4O8/c22-21(23,24)9-2-1-3-10(4-9)25-20(30)15-7-11(26(31)32)5-13-17(15)18-14(19(13)29)6-12(27(33)34)8-16(18)28(35)36/h1-8H,(H,25,30)
• InChIKey: NCVMLEHVHNBXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-4-carboxamide
• IUPAC Traditional name: 2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]fluorene-4-carboxamide
• Synonyms: 2,5,7-trinitro-9-oxo-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-4-carboxamide

Database IDs

• MDL Number: MFCD01120237
• PubChem SID: 162082507
• PubChem CID: 2780530

CALCULATED PROPERTIES

• Acid pKa: 10.546471
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.8962607
• LogD (pH = 7.4): 4.89597
• Log P: 4.896264
• Molar Refractivity: 119.193 cm^3
• Polarizability: 42.23847 Å^3
• Polar Surface Area: 183.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false