tert-butyl 4-amino-3-fluorobenzoate

• ChemBase ID: 244597
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: C(=O)(c1cc(c(cc1)N)F)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)N)OC(C)(C)C
• InChI: InChI=1S/C11H14FNO2/c1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7/h4-6H,13H2,1-3H3
• InChIKey: FYHPHTHRJPRDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-3-fluorobenzoate
• IUPAC Traditional name: tert-butyl 4-amino-3-fluorobenzoate
• Synonyms: tert-butyl 4-amino-3-fluorobenzoate

Database IDs

• MDL Number: MFCD08703399
• PubChem SID: 164300507
• PubChem CID: 10420674

CALCULATED PROPERTIES

• Acid pKa: 17.007124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3444405
• LogD (pH = 7.4): 2.344458
• Log P: 2.3444583
• Molar Refractivity: 56.8057 cm^3
• Polarizability: 21.10706 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%