N-[(2-fluorophenyl)methyl]-4-(propan-2-yloxy)aniline

• ChemBase ID: 29382
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: c1(CNc2ccc(OC(C)C)cc2)c(F)cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)NCc1ccccc1F)C
• InChI: InChI=1S/C16H18FNO/c1-12(2)19-15-9-7-14(8-10-15)18-11-13-5-3-4-6-16(13)17/h3-10,12,18H,11H2,1-2H3
• InChIKey: BSLDFYAKXSDNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-(propan-2-yloxy)aniline
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-isopropoxyaniline
• Synonyms: N-(2-Fluorobenzyl)-4-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687987
• PubChem SID: 160992689
• PubChem CID: 28308698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8449862
• LogD (pH = 7.4): 3.927746
• Log P: 3.9289107
• Molar Refractivity: 76.7114 cm^3
• Polarizability: 28.748398 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false