tert-butyl(2,2,3,3,4,4,5,5-octafluoropentyl)amine

• ChemBase ID: 96269
• Molecular Formular: C9H13F8N
• Molecular Mass: 287.1934456
• Monoisotopic Mass: 287.09202518
• SMILES: FC(C(C(F)F)(F)F)(C(CNC(C)(C)C)(F)F)F
• Canonical SMILES: FC(C(C(C(CNC(C)(C)C)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H13F8N/c1-6(2,3)18-4-7(12,13)9(16,17)8(14,15)5(10)11/h5,18H,4H2,1-3H3
• InChIKey: YDSAEWNTMYRFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(2,2,3,3,4,4,5,5-octafluoropentyl)amine
• IUPAC Traditional name: tert-butyl(2,2,3,3,4,4,5,5-octafluoropentyl)amine
• Synonyms: N1-(tert-butyl)-2,2,3,3,4,4,5,5-octafluoropentan-1-amine

Database IDs

• MDL Number: MFCD00726034
• PubChem SID: 162082918
• PubChem CID: 2781235

CALCULATED PROPERTIES

• Acid pKa: 19.790304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.073737
• LogD (pH = 7.4): 3.3233917
• Log P: 3.4293451
• Molar Refractivity: 47.0634 cm^3
• Polarizability: 17.89228 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true