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

• ChemBase ID: 299263
• Molecular Formular: C14H14FN
• Molecular Mass: 215.2660632
• Monoisotopic Mass: 215.11102767
• SMILES: Cc1cccc(c1)NCc1cccc(c1)F
• Canonical SMILES: Cc1cccc(c1)NCc1cccc(c1)F
• InChI: InChI=1S/C14H14FN/c1-11-4-2-7-14(8-11)16-10-12-5-3-6-13(15)9-12/h2-9,16H,10H2,1H3
• InChIKey: ULOBSHZBQYODNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1021025-39-7
• PubChem SID: 180684794
• PubChem CID: 28422128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8123388
• LogD (pH = 7.4): 3.8264377
• Log P: 3.8266203
• Molar Refractivity: 66.122 cm^3
• Polarizability: 24.319162 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%