[(2-fluorophenyl)methyl][2-(4-iodo-2,5-dimethoxyphenyl)ethyl]amine

• ChemBase ID: 125304
• Molecular Formular: C17H19FINO2
• Molecular Mass: 415.2411332
• Monoisotopic Mass: 415.04445507
• SMILES: COc1cc(I)c(OC)cc1CCNCc1ccccc1F
• Canonical SMILES: COc1cc(I)c(cc1CCNCc1ccccc1F)OC
• InChI: InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3
• InChIKey: LPBKNBHMWRBPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl][2-(4-iodo-2,5-dimethoxyphenyl)ethyl]amine
• IUPAC Traditional name: 25I-nbf
• Synonyms: 25I-NBF

Database IDs

• CAS Number: 919797-21-0
• PubChem SID: 162219654
• PubChem CID: 57469209
• Chemspider ID: 24751866
• Wikipedia Title: 25I-NBF

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.272907
• LogD (pH = 7.4): 2.759256
• Log P: 4.301033
• Molar Refractivity: 95.1789 cm^3
• Polarizability: 36.696976 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true