N-[(4-fluorophenyl)methyl]-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29540
• Molecular Formular: C22H22FNO
• Molecular Mass: 335.4145832
• Monoisotopic Mass: 335.16854255
• SMILES: N(c1c(OCCCc2ccccc2)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H22FNO/c23-20-14-12-19(13-15-20)17-24-21-10-4-5-11-22(21)25-16-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-15,24H,6,9,16-17H2
• InChIKey: PVEWTHKAASKDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-(3-phenylpropoxy)aniline
• Synonyms: N-(4-Fluorobenzyl)-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688135
• PubChem SID: 160992847
• PubChem CID: 28308881

CALCULATED PROPERTIES

• Acid pKa: 19.019121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5895047
• LogD (pH = 7.4): 5.6129236
• Log P: 5.6132307
• Molar Refractivity: 101.5126 cm^3
• Polarizability: 38.28428 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false