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

• ChemBase ID: 29172
• Molecular Formular: C16H18FNO2
• Molecular Mass: 275.3180232
• Monoisotopic Mass: 275.13215704
• SMILES: N(c1c(F)cccc1)Cc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1ccccc1F
• InChI: InChI=1S/C16H18FNO2/c1-19-10-11-20-14-8-6-13(7-9-14)12-18-16-5-3-2-4-15(16)17/h2-9,18H,10-12H2,1H3
• InChIKey: QMBKRIRSZOTGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687796
• PubChem SID: 160992479
• PubChem CID: 28308435

CALCULATED PROPERTIES

• Acid pKa: 16.313826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1082044
• LogD (pH = 7.4): 3.108548
• Log P: 3.1085522
• Molar Refractivity: 78.5875 cm^3
• Polarizability: 29.44731 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false