tert-butyl 4-(bromomethyl)-3,3-difluoropyrrolidine-1-carboxylate

• ChemBase ID: 799027
• Molecular Formular: C10H16BrF2NO2
• Molecular Mass: 300.1403464
• Monoisotopic Mass: 299.0332472
• SMILES: N1(CC(C(C1)CBr)(F)F)C(=O)OC(C)(C)C
• Canonical SMILES: BrCC1CN(CC1(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16BrF2NO2/c1-9(2,3)16-8(15)14-5-7(4-11)10(12,13)6-14/h7H,4-6H2,1-3H3
• InChIKey: NDOCPWIURFRGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(bromomethyl)-3,3-difluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(bromomethyl)-3,3-difluoropyrrolidine-1-carboxylate
• Synonyms: tert-butyl 4-(bromomethyl)-3,3-difluoropyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1260760-83-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3657444
• LogD (pH = 7.4): 2.3657444
• Log P: 2.3657444
• Molar Refractivity: 59.2717 cm^3
• Polarizability: 22.900366 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%