3-[1-(4-bromophenyl)-1H-1,2,3,4-tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95998
• Molecular Formular: C13H11BrF3N5O
• Molecular Mass: 390.1585496
• Monoisotopic Mass: 389.00990666
• SMILES: n1(c2ccc(cc2)Br)c(nnn1)/C(=C/N(C)C)/C(=O)C(F)(F)F
• Canonical SMILES: CN(/C=C(\C(=O)C(F)(F)F)/c1nnnn1c1ccc(cc1)Br)C
• InChI: InChI=1S/C13H11BrF3N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
• InChIKey: CQSIKSZGAGTGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998128
• PubChem SID: 162082647
• PubChem CID: 2780797

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.427829
• LogD (pH = 7.4): 3.4346583
• Log P: 3.434746
• Molar Refractivity: 84.0442 cm^3
• Polarizability: 30.156906 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true