N-[(3-fluorophenyl)methyl]-4-methylaniline

• ChemBase ID: 299198
• Molecular Formular: C14H14FN
• Molecular Mass: 215.2660632
• Monoisotopic Mass: 215.11102767
• SMILES: Cc1ccc(cc1)NCc1cccc(c1)F
• Canonical SMILES: Cc1ccc(cc1)NCc1cccc(c1)F
• InChI: InChI=1S/C14H14FN/c1-11-5-7-14(8-6-11)16-10-12-3-2-4-13(15)9-12/h2-9,16H,10H2,1H3
• InChIKey: NRRGYCBJARDSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-4-methylaniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-4-methylaniline
• Synonyms: N-(3-Fluorobenzyl)-4-methylaniline

Database IDs

• CAS Number: 127598-65-6
• PubChem SID: 180684729
• PubChem CID: 23255338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7970793
• LogD (pH = 7.4): 3.8262355
• Log P: 3.8266203
• Molar Refractivity: 66.122 cm^3
• Polarizability: 24.318298 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%