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

• ChemBase ID: 28856
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: N(c1ccc(F)cc1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNc1ccc(cc1)F)C
• InChI: InChI=1S/C16H18FNO/c1-12(2)19-16-9-3-13(4-10-16)11-18-15-7-5-14(17)6-8-15/h3-10,12,18H,11H2,1-2H3
• InChIKey: RSSTZEBLYIRACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{[4-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-fluoro-N-[(4-isopropoxyphenyl)methyl]aniline
• Synonyms: 4-Fluoro-N-(4-isopropoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687551
• PubChem SID: 160992163
• PubChem CID: 28308020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9153802
• LogD (pH = 7.4): 3.9287376
• Log P: 3.9289107
• Molar Refractivity: 76.7114 cm^3
• Polarizability: 28.749557 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