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

• ChemBase ID: 29168
• Molecular Formular: C18H22FNO
• Molecular Mass: 287.3717832
• Monoisotopic Mass: 287.16854255
• SMILES: N(c1c(F)cccc1)Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)CNc1ccccc1F
• InChI: InChI=1S/C18H22FNO/c1-2-3-6-13-21-16-11-9-15(10-12-16)14-20-18-8-5-4-7-17(18)19/h4-5,7-12,20H,2-3,6,13-14H2,1H3
• InChIKey: WIPPRIZMURUHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687792
• PubChem SID: 160992475
• PubChem CID: 28308431

CALCULATED PROPERTIES

• Acid pKa: 16.313826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9236474
• LogD (pH = 7.4): 4.923991
• Log P: 4.9239955
• Molar Refractivity: 86.0186 cm^3
• Polarizability: 32.436817 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false