4-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)aniline

• ChemBase ID: 96245
• Molecular Formular: C12H11F8N
• Molecular Mass: 321.2096656
• Monoisotopic Mass: 321.07637512
• SMILES: FC(C(C(F)F)(F)F)(C(CNc1ccc(cc1)C)(F)F)F
• Canonical SMILES: FC(C(C(C(CNc1ccc(cc1)C)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H11F8N/c1-7-2-4-8(5-3-7)21-6-10(15,16)12(19,20)11(17,18)9(13)14/h2-5,9,21H,6H2,1H3
• InChIKey: UXNGXIFMTQPTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)aniline
• IUPAC Traditional name: 4-methyl-N-(2,2,3,3,4,4,5,5-octafluoropentyl)aniline
• Synonyms: N1-(2,2,3,3,4,4,5,5-octafluoropentyl)-4-methylaniline

Database IDs

• MDL Number: MFCD00662377
• PubChem SID: 162082894
• PubChem CID: 2781207

CALCULATED PROPERTIES

• Acid pKa: 18.402452
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.526917
• LogD (pH = 7.4): 4.5276995
• Log P: 4.527709
• Molar Refractivity: 59.8574 cm^3
• Polarizability: 21.279787 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true