3-[1-(4-bromophenyl)-1H-1,2,3,4-tetrazol-5-yl]-1,1,1-trifluoro-4-(morpholin-4-yl)but-3-en-2-one

• ChemBase ID: 96241
• Molecular Formular: C15H13BrF3N5O2
• Molecular Mass: 432.1952296
• Monoisotopic Mass: 431.02047134
• SMILES: n1(c2ccc(cc2)Br)c(nnn1)/C(=C/N1CCOCC1)/C(=O)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)n1nnnc1/C(=C/N1CCOCC1)/C(=O)C(F)(F)F
• InChI: InChI=1S/C15H13BrF3N5O2/c16-10-1-3-11(4-2-10)24-14(20-21-22-24)12(13(25)15(17,18)19)9-23-5-7-26-8-6-23/h1-4,9H,5-8H2
• InChIKey: LCJJZCLQTZFCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-bromophenyl)-1H-1,2,3,4-tetrazol-5-yl]-1,1,1-trifluoro-4-(morpholin-4-yl)but-3-en-2-one
• IUPAC Traditional name: 3-[1-(4-bromophenyl)-1,2,3,4-tetrazol-5-yl]-1,1,1-trifluoro-4-(morpholin-4-yl)but-3-en-2-one
• Synonyms: 3-[1-(4-bromophenyl)-1H-1,2,3,4-tetraazol-5-yl]-1,1,1-trifluoro-4-morpholinobut-3-en-2-one

Database IDs

• MDL Number: MFCD09998139
• PubChem SID: 162082890
• PubChem CID: 2781202

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2162158
• LogD (pH = 7.4): 3.2162452
• Log P: 3.2162457
• Molar Refractivity: 93.1187 cm^3
• Polarizability: 33.843884 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true