1-(4-amino-2,3,5-trifluorophenyl)ethan-1-one

• ChemBase ID: 245836
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: c1(c(c(c(c(c1)F)N)F)F)C(=O)C
• Canonical SMILES: CC(=O)c1cc(F)c(c(c1F)F)N
• InChI: InChI=1S/C8H6F3NO/c1-3(13)4-2-5(9)8(12)7(11)6(4)10/h2H,12H2,1H3
• InChIKey: FKRBAVMUAANWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2,3,5-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-2,3,5-trifluorophenyl)ethanone
• Synonyms: 1-(4-amino-2,3,5-trifluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11848261
• PubChem SID: 164301746
• PubChem CID: 53402796

CALCULATED PROPERTIES

• Acid pKa: 12.897359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1300732
• LogD (pH = 7.4): 1.1300719
• Log P: 1.1300732
• Molar Refractivity: 41.8104 cm^3
• Polarizability: 14.557946 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%