tert-butyl N-[2-(difluoromethyl)cyclopentyl]carbamate

• ChemBase ID: 240160
• Molecular Formular: C11H19F2NO2
• Molecular Mass: 235.2708664
• Monoisotopic Mass: 235.13838529
• SMILES: C(=O)(NC1C(C(F)F)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCC1C(F)F
• InChI: InChI=1S/C11H19F2NO2/c1-11(2,3)16-10(15)14-8-6-4-5-7(8)9(12)13/h7-9H,4-6H2,1-3H3,(H,14,15)
• InChIKey: RTJXKBCOFPFTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(difluoromethyl)cyclopentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(difluoromethyl)cyclopentyl]carbamate
• Synonyms: tert-butyl N-[2-(difluoromethyl)cyclopentyl]carbamate

Database IDs

• MDL Number: MFCD22392076
• PubChem SID: 164296070
• PubChem CID: 71756479

CALCULATED PROPERTIES

• Acid pKa: 13.806562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4528008
• LogD (pH = 7.4): 2.4528005
• Log P: 2.4528008
• Molar Refractivity: 55.5678 cm^3
• Polarizability: 21.7197 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%