tert-butyl[(3-fluorophenyl)methyl]amine

• ChemBase ID: 257908
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: N(C(C)(C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(C)(C)C
• InChI: InChI=1S/C11H16FN/c1-11(2,3)13-8-9-5-4-6-10(12)7-9/h4-7,13H,8H2,1-3H3
• InChIKey: XCGBDYPASWCFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(3-fluorophenyl)methyl]amine
• IUPAC Traditional name: tert-butyl[(3-fluorophenyl)methyl]amine
• Synonyms: N-(tert-butyl)-N-(3-fluorobenzyl)amine

Database IDs

• CAS Number: 926198-58-5
• MDL Number: MFCD09044475
• PubChem SID: 164313818
• PubChem CID: 16772163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46478593
• LogD (pH = 7.4): 0.50462073
• Log P: 2.7282562
• Molar Refractivity: 53.328 cm^3
• Polarizability: 20.708256 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%