[(4-chlorophenyl)methyl][(3-fluorophenyl)methyl]amine

• ChemBase ID: 299573
• Molecular Formular: C14H13ClFN
• Molecular Mass: 249.7111232
• Monoisotopic Mass: 249.07205532
• SMILES: c1cc(cc(c1)F)CNCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CNCc1cccc(c1)F
• InChI: InChI=1S/C14H13ClFN/c15-13-6-4-11(5-7-13)9-17-10-12-2-1-3-14(16)8-12/h1-8,17H,9-10H2
• InChIKey: AHACGNKYKJBOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl][(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl][(3-fluorophenyl)methyl]amine
• Synonyms: N-(4-Chlorobenzyl)-3-fluorobenzylamine

Database IDs

• CAS Number: 1042577-19-4
• PubChem SID: 180685104
• PubChem CID: 28738124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0759896
• LogD (pH = 7.4): 2.6736865
• Log P: 4.0028143
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 26.634302 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: 27-36-60
• 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%