1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 164678
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: c1(cc(c(c(c1)C(=O)C(F)(F)F)N)OC)Cl
• Canonical SMILES: COc1cc(Cl)cc(c1N)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-16-6-3-4(10)2-5(7(6)14)8(15)9(11,12)13/h2-3H,14H2,1H3
• InChIKey: UTPZPJCLOXKMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2-Amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoro-ethanone; 4-Chloro-2-trifluoroacetyl-6-methoxyaniline

Database IDs

• CAS Number: 205756-22-5
• PubChem SID: 162258813
• PubChem CID: 15923091

CALCULATED PROPERTIES

• Acid pKa: 17.175777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9306493
• LogD (pH = 7.4): 2.930669
• Log P: 2.9306695
• Molar Refractivity: 53.4394 cm^3
• Polarizability: 19.208378 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid