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

• ChemBase ID: 262153
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: C(=O)(NC(C#N)c1ccc(cc1)F)OC(C)(C)C
• Canonical SMILES: N#CC(c1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)
• InChIKey: KQBSNWWWJORUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[cyano(4-fluorophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[cyano(4-fluorophenyl)methyl]carbamate
• Synonyms: tert-butyl N-[cyano(4-fluorophenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD12913082
• PubChem SID: 164318063
• PubChem CID: 11230439

CALCULATED PROPERTIES

• Acid pKa: 8.400867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.481219
• LogD (pH = 7.4): 2.445303
• Log P: 2.481702
• Molar Refractivity: 64.43 cm^3
• Polarizability: 24.668968 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%