N-[(4-fluorophenyl)methyl]naphthalen-1-amine

• ChemBase ID: 28793
• Molecular Formular: C17H14FN
• Molecular Mass: 251.2981632
• Monoisotopic Mass: 251.11102767
• SMILES: N(c1c2c(ccc1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc2c1cccc2
• InChI: InChI=1S/C17H14FN/c18-15-10-8-13(9-11-15)12-19-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,19H,12H2
• InChIKey: CECUKOYBDUQJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]naphthalen-1-amine
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]naphthalen-1-amine
• Synonyms: N-(4-Fluorobenzyl)-1-naphthalenamine

Database IDs

• MDL Number: MFCD00684849
• PubChem SID: 160992100
• PubChem CID: 18801237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.298881
• LogD (pH = 7.4): 4.3026276
• Log P: 4.3026757
• Molar Refractivity: 77.531 cm^3
• Polarizability: 30.115433 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false