[(2-fluorophenyl)methyl][(3-fluorophenyl)methyl]amine

• ChemBase ID: 299329
• Molecular Formular: C14H13F2N
• Molecular Mass: 233.2565264
• Monoisotopic Mass: 233.10160586
• SMILES: c1ccc(c(c1)CNCc1cccc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)CNCc1ccccc1F
• InChI: InChI=1S/C14H13F2N/c15-13-6-3-4-11(8-13)9-17-10-12-5-1-2-7-14(12)16/h1-8,17H,9-10H2
• InChIKey: HKZQEJLDGYQUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl][(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: [(2-fluorophenyl)methyl][(3-fluorophenyl)methyl]amine
• Synonyms: N-(2-Fluorobenzyl)-3-fluorobenzylamine

Database IDs

• CAS Number: 1020997-18-5
• PubChem SID: 180684860
• PubChem CID: 28474490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99546397
• LogD (pH = 7.4): 2.7281868
• Log P: 3.5414717
• Molar Refractivity: 64.3514 cm^3
• Polarizability: 24.428381 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%