9H-fluoren-9-ylmethyl N-(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamate

• ChemBase ID: 169327
• Molecular Formular: C30H31F3N2O4
• Molecular Mass: 540.5733496
• Monoisotopic Mass: 540.22359214
• SMILES: c1cc(ccc1/C(=N/OCCNC(=O)OCC1c2c(c3c1cccc3)cccc2)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\OCCNC(=O)OCC1c2ccccc2c2c1cccc2)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C30H31F3N2O4/c1-37-18-7-6-12-28(21-13-15-22(16-14-21)30(31,32)33)35-39-19-17-34-29(36)38-20-27-25-10-4-2-8-23(25)24-9-3-5-11-26(24)27/h2-5,8-11,13-16,27H,6-7,12,17-20H2,1H3,(H,34,36)/b35-28+
• InChIKey: MXHMJTIEZOXCIR-AWQADKOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethyl)carbamate
• Synonyms: 7-[4-(Trifluoromethyl)phenyl]-5,12-dioxa-2,6-diazatridec-6-enoic Acid 9H-Fluoren-9-ylmethyl Ester; N-Fmoc (E)-Fluvoxamine

Database IDs

• PubChem SID: 162263459
• PubChem CID: 71316911

CALCULATED PROPERTIES

• Acid pKa: 14.450904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.418639
• LogD (pH = 7.4): 6.419339
• Log P: 6.419348
• Molar Refractivity: 143.2769 cm^3
• Polarizability: 55.31676 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 84-86°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F623000

Protected Fluvoxamine.