4-[(4-bromophenyl)amino]-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 98381
• Molecular Formular: C10H7BrF3NO
• Molecular Mass: 294.0678896
• Monoisotopic Mass: 292.96631051
• SMILES: Brc1ccc(cc1)N/C=C/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/Nc1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrF3NO/c11-7-1-3-8(4-2-7)15-6-5-9(16)10(12,13)14/h1-6,15H
• InChIKey: VBODWDWEPNVSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-[(4-bromophenyl)amino]-1,1,1-trifluorobut-3-en-2-one
• Synonyms: (E)-4-(4-Bromophenylamino)-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD01862023
• PubChem SID: 162084819
• PubChem CID: 5708382

CALCULATED PROPERTIES

• Acid pKa: 16.433905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6075432
• LogD (pH = 7.4): 3.6075435
• Log P: 3.6075435
• Molar Refractivity: 59.4437 cm^3
• Polarizability: 21.106407 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant