tert-butyl N-[(4-cyano-2-fluorophenyl)methyl]carbamate

• ChemBase ID: 802900
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cc(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-8-10-5-4-9(7-15)6-11(10)14/h4-6H,8H2,1-3H3,(H,16,17)
• InChIKey: JDVJCRATZRUZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-cyano-2-fluorophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-cyano-2-fluorophenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 4-CYANO-2-FLUOROBENZYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.5004225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5899098
• LogD (pH = 7.4): 2.5899067
• Log P: 2.5899098
• Molar Refractivity: 65.3424 cm^3
• Polarizability: 24.80997 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%