tert-butyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate

• ChemBase ID: 290807
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: O=C(OC(C)(C)C)NC1(c2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO2/c1-13(2,3)18-12(17)16-14(8-9-14)10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: RAUUQCXGNGJXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
• Synonyms: tert-Butyl (1-(4-fluorophenyl)cyclopropyl)carbamate

Database IDs

• CAS Number: 1255574-58-3
• PubChem SID: 180676338
• PubChem CID: 53216888

CALCULATED PROPERTIES

• Acid pKa: 13.266363
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1231468
• LogD (pH = 7.4): 3.1231463
• Log P: 3.1231468
• Molar Refractivity: 66.7216 cm^3
• Polarizability: 25.905315 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%