1-[2-amino-4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 97748
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: FC(c1cc(c(cc1)C(=O)C)N)(F)F
• Canonical SMILES: CC(=O)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c1-5(14)7-3-2-6(4-8(7)13)9(10,11)12/h2-4H,13H2,1H3
• InChIKey: ALHLVWOGPMHZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 1-(2-Amino-4-(trifluoromethyl)phenyl)ethanone; 1-[2-Amino-4-(trifluoromethyl)phenyl]ethan-1-one; 2-Acetyl-5-(trifluoromethyl)aniline; 4-Acetyl-3-aminobenzotrifluoride; 2'-Amino-4'-(trifluoromethyl)acetophenone

Database IDs

• CAS Number: 37885-07-7
• PubChem SID: 162084305
• PubChem CID: 46835500

CALCULATED PROPERTIES

• Acid pKa: 16.209011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2297776
• LogD (pH = 7.4): 2.2298155
• Log P: 2.229816
• Molar Refractivity: 47.1349 cm^3
• Polarizability: 16.423737 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%