4-(tert-butoxy)-3-fluoroaniline

• ChemBase ID: 29861
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1c(c(ccc1N)OC(C)(C)C)F
• Canonical SMILES: Nc1ccc(c(c1)F)OC(C)(C)C
• InChI: InChI=1S/C10H14FNO/c1-10(2,3)13-9-5-4-7(12)6-8(9)11/h4-6H,12H2,1-3H3
• InChIKey: AIQNVLMXQIDZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(tert-butoxy)-3-fluoroaniline
• Synonyms: 4-tert-Butoxy-3-fluoroaniline

Database IDs

• MDL Number: MFCD11052316
• PubChem SID: 160993168
• PubChem CID: 28994901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1662858
• LogD (pH = 7.4): 2.1830916
• Log P: 2.1833103
• Molar Refractivity: 51.2436 cm^3
• Polarizability: 19.172022 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 90+%