[5-(4-tert-butylphenyl)-2-fluorophenyl]methanamine

• ChemBase ID: 19486
• Molecular Formular: C17H20FN
• Molecular Mass: 257.3458032
• Monoisotopic Mass: 257.15797787
• SMILES: c1(cc(c2ccc(C(C)(C)C)cc2)ccc1F)CN
• Canonical SMILES: NCc1cc(ccc1F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H20FN/c1-17(2,3)15-7-4-12(5-8-15)13-6-9-16(18)14(10-13)11-19/h4-10H,11,19H2,1-3H3
• InChIKey: VSZGVDYLZBWRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-tert-butylphenyl)-2-fluorophenyl]methanamine
• IUPAC Traditional name: [5-(4-tert-butylphenyl)-2-fluorophenyl]methanamine
• Synonyms: [4'-(tert-Butyl)-4-fluoro[1,1'-biphenyl]-3-yl]-methanamine

Database IDs

• MDL Number: MFCD08687169
• PubChem SID: 160982793
• PubChem CID: 26189052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.537448
• LogD (pH = 7.4): 2.8719296
• Log P: 4.4339976
• Molar Refractivity: 78.5499 cm^3
• Polarizability: 31.646301 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false