3-fluoro-4-{2-[methyl(phenyl)amino]ethoxy}aniline

• ChemBase ID: 20429
• Molecular Formular: C15H17FN2O
• Molecular Mass: 260.3066832
• Monoisotopic Mass: 260.13249139
• SMILES: c1(cc(N)ccc1OCCN(c1ccccc1)C)F
• Canonical SMILES: Nc1ccc(c(c1)F)OCCN(c1ccccc1)C
• InChI: InChI=1S/C15H17FN2O/c1-18(13-5-3-2-4-6-13)9-10-19-15-8-7-12(17)11-14(15)16/h2-8,11H,9-10,17H2,1H3
• InChIKey: HXUHWWFVROSXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{2-[methyl(phenyl)amino]ethoxy}aniline
• IUPAC Traditional name: 3-fluoro-4-{2-[methyl(phenyl)amino]ethoxy}aniline
• Synonyms: N-[2-(4-Amino-2-fluorophenoxy)ethyl]-N-methyl-N-phenylamine

Database IDs

• MDL Number: MFCD08686800
• PubChem SID: 160983736
• PubChem CID: 26190160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0207658
• LogD (pH = 7.4): 3.0388799
• Log P: 3.0391152
• Molar Refractivity: 75.9556 cm^3
• Polarizability: 28.05401 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false