tert-butyl N-[1-(2-fluorophenyl)cyclopropyl]carbamate

• ChemBase ID: 97897
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: N(C1(c2ccccc2F)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO2/c1-13(2,3)18-12(17)16-14(8-9-14)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: PTZOXKNJLGYVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-fluorophenyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-fluorophenyl)cyclopropyl]carbamate
• Synonyms: 1-Amino-1-(2-fluorophenyl)cyclopropane, N-BOC protected; tert-Butyl [1-(2-fluorophenyl)cycloprop-1-yl]carbamate; 1-{1-[(tert-Butoxycarbonyl)amino]cycloprop-1-yl}-2-fluorobenzene; 1-(2-Fluorophenyl)cyclopropan-1-amine, N-BOC protected

Database IDs

• PubChem SID: 162105067
• PubChem CID: 53256937

CALCULATED PROPERTIES

• Acid pKa: 13.225274
• 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: 25.90515 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful