4-(pentafluoroethoxy)aniline

• ChemBase ID: 259756
• Molecular Formular: C8H6F5NO
• Molecular Mass: 227.131356
• Monoisotopic Mass: 227.03695492
• SMILES: C(C(F)(F)F)(Oc1ccc(N)cc1)(F)F
• Canonical SMILES: FC(C(F)(F)F)(Oc1ccc(cc1)N)F
• InChI: InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,14H2
• InChIKey: MDODMMABKXPUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686955
• PubChem SID: 164315666
• PubChem CID: 12328719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7718909
• LogD (pH = 7.4): 2.7896523
• Log P: 2.7898836
• Molar Refractivity: 43.2368 cm^3
• Polarizability: 15.17179 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.858

Product Information

• Purity: 95%