3-fluoro-N-[(3-fluorophenyl)methyl]-2-methylaniline

• ChemBase ID: 299880
• Molecular Formular: C14H13F2N
• Molecular Mass: 233.2565264
• Monoisotopic Mass: 233.10160586
• SMILES: Cc1c(cccc1F)NCc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)CNc1cccc(c1C)F
• InChI: InChI=1S/C14H13F2N/c1-10-13(16)6-3-7-14(10)17-9-11-4-2-5-12(15)8-11/h2-8,17H,9H2,1H3
• InChIKey: XIRDSRAJHXRUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[(3-fluorophenyl)methyl]-2-methylaniline
• IUPAC Traditional name: 3-fluoro-N-[(3-fluorophenyl)methyl]-2-methylaniline
• Synonyms: 3-Fluoro-N-(3-fluoro-2-methylphenyl)benzylamine; 3-Fluoro-N-(3-fluorobenzyl)-2-methylaniline

Database IDs

• CAS Number: 1284974-45-3
• PubChem SID: 180685411
• PubChem CID: 61635188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9671564
• LogD (pH = 7.4): 3.969295
• Log P: 3.9693222
• Molar Refractivity: 66.3384 cm^3
• Polarizability: 23.979628 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 27-36-60
• 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%