4-(pentafluoroethyl)aniline

• ChemBase ID: 263610
• Molecular Formular: C8H6F5N
• Molecular Mass: 211.131956
• Monoisotopic Mass: 211.0420403
• SMILES: C(C(F)(F)F)(c1ccc(N)cc1)(F)F
• Canonical SMILES: FC(C(F)(F)F)(c1ccc(cc1)N)F
• InChI: InChI=1S/C8H6F5N/c9-7(10,8(11,12)13)5-1-3-6(14)4-2-5/h1-4H,14H2
• InChIKey: DHBQQUHYERQIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoroethyl)aniline
• IUPAC Traditional name: 4-(pentafluoroethyl)aniline
• Synonyms: 4-(1,1,2,2,2-pentafluoroethyl)aniline

Database IDs

• MDL Number: MFCD17480347
• PubChem SID: 164319520
• PubChem CID: 13750445

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7180583
• LogD (pH = 7.4): 2.722751
• Log P: 2.722811
• Molar Refractivity: 41.4001 cm^3
• Polarizability: 14.356645 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%