2-fluoro-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29170
• Molecular Formular: C21H20FNO2
• Molecular Mass: 337.3874032
• Monoisotopic Mass: 337.14780711
• SMILES: N(c1c(F)cccc1)Cc1ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: Fc1ccccc1NCc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C21H20FNO2/c22-20-8-4-5-9-21(20)23-16-17-10-12-19(13-11-17)25-15-14-24-18-6-2-1-3-7-18/h1-13,23H,14-16H2
• InChIKey: IQNSTAHDZQWDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-fluoro-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 2-Fluoro-N-[4-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687794
• PubChem SID: 160992477
• PubChem CID: 28308433

CALCULATED PROPERTIES

• Acid pKa: 16.313826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7992296
• LogD (pH = 7.4): 4.799573
• Log P: 4.799577
• Molar Refractivity: 98.0962 cm^3
• Polarizability: 37.18248 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false