tert-butyl N-(4-fluorophenyl)carbamate

• ChemBase ID: 100753
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: N(c1ccc(cc1)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C11H14FNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: OJVWNENFSPSLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-fluorophenyl)carbamate
• Synonyms: tert-Butyl (4-fluorophenyl)carbamate; N-(tert-Butoxycarbonyl)-4-fluoroaniline; 4-Fluoroaniline, N-BOC protected 97%

Database IDs

• CAS Number: 60144-53-8
• MDL Number: MFCD07127707
• PubChem SID: 162087806
• PubChem CID: 4935450

CALCULATED PROPERTIES

• Acid pKa: 13.14758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0269089
• LogD (pH = 7.4): 3.0269082
• Log P: 3.0269089
• Molar Refractivity: 56.5666 cm^3
• Polarizability: 21.115646 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant