2-methyl-4-(pentafluoroethyl)aniline

• ChemBase ID: 263611
• Molecular Formular: C9H8F5N
• Molecular Mass: 225.158536
• Monoisotopic Mass: 225.05769036
• SMILES: C(C(F)(F)F)(c1cc(c(cc1)N)C)(F)F
• Canonical SMILES: Nc1ccc(cc1C)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H8F5N/c1-5-4-6(2-3-7(5)15)8(10,11)9(12,13)14/h2-4H,15H2,1H3
• InChIKey: JVPHVEVTCAXTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622020
• PubChem SID: 164319521
• PubChem CID: 10059536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.232533
• LogD (pH = 7.4): 3.2361858
• Log P: 3.2362325
• Molar Refractivity: 46.4413 cm^3
• Polarizability: 16.045784 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%