N-[(2-fluorophenyl)methyl]-3-propoxyaniline

• ChemBase ID: 29467
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: c1(CNc2cc(OCCC)ccc2)c(F)cccc1
• Canonical SMILES: CCCOc1cccc(c1)NCc1ccccc1F
• InChI: InChI=1S/C16H18FNO/c1-2-10-19-15-8-5-7-14(11-15)18-12-13-6-3-4-9-16(13)17/h3-9,11,18H,2,10,12H2,1H3
• InChIKey: PQGCWBKPWKIZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688067
• PubChem SID: 160992774
• PubChem CID: 28308796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.031677
• LogD (pH = 7.4): 4.0348177
• Log P: 4.034858
• Molar Refractivity: 76.8166 cm^3
• Polarizability: 28.749723 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false