4-tert-butyl-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299774
• Molecular Formular: C17H20FN
• Molecular Mass: 257.3458032
• Monoisotopic Mass: 257.15797787
• SMILES: C(C)(C)(C)c1ccc(NCc2cc(ccc2)F)cc1
• Canonical SMILES: Fc1cccc(c1)CNc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H20FN/c1-17(2,3)14-7-9-16(10-8-14)19-12-13-5-4-6-15(18)11-13/h4-11,19H,12H2,1-3H3
• InChIKey: RGUGDIHMBGNQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 4-tert-butyl-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: N-(4-tert-Butylphenyl)-3-fluorobenzylamine; 4-tert-Butyl-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1036463-19-0
• MDL Number: MFCD12616324
• PubChem SID: 180685305
• PubChem CID: 29032508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8368587
• LogD (pH = 7.4): 4.8579793
• Log P: 4.8582554
• Molar Refractivity: 79.7467 cm^3
• Polarizability: 29.85002 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
• 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%