4-amino-2-(trifluoromethyl)phenol

• ChemBase ID: 236775
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)O
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3,12H,11H2
• InChIKey: OHNDAXCVWUKVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-amino-2-(trifluoromethyl)phenol
• Synonyms: 4-amino-2-(trifluoromethyl)phenol

Database IDs

• MDL Number: MFCD01862105
• PubChem SID: 164292685
• PubChem CID: 22060572

CALCULATED PROPERTIES

• Acid pKa: 9.225818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6917448
• LogD (pH = 7.4): 1.7117143
• Log P: 1.718603
• Molar Refractivity: 38.713 cm^3
• Polarizability: 13.380682 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%