1-(2-aminophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97991
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: O=C(c1c(cccc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4H,12H2
• InChIKey: ZJPHDPZUAINCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-aminophenyl)-2,2,2-trifluoroethanone
• Synonyms: 2-(Trifluoroacetyl)aniline; 1-(2-Aminophenyl)-2,2,2-trifluoroethan-1-one; 2'-Amino-2,2,2-trifluoroacetophenone; 1-(2-aminophenyl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 351002-89-6
• MDL Number: MFCD09863840
• PubChem SID: 162084466
• PubChem CID: 22273690

CALCULATED PROPERTIES

• Acid pKa: 19.648535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4842455
• LogD (pH = 7.4): 2.4842954
• Log P: 2.484296
• Molar Refractivity: 42.1714 cm^3
• Polarizability: 14.647536 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%