4-(azepan-1-yl)-1,1,1-trifluoro-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one

• ChemBase ID: 96003
• Molecular Formular: C17H18F3N5O
• Molecular Mass: 365.3529296
• Monoisotopic Mass: 365.14634488
• SMILES: n1(c2ccccc2)c(nnn1)/C(=C/N1CCCCCC1)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C(=C\N1CCCCCC1)/c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)15(26)14(12-24-10-6-1-2-7-11-24)16-21-22-23-25(16)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2
• InChIKey: WREDDYBFGIVHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-1,1,1-trifluoro-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(azepan-1-yl)-1,1,1-trifluoro-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)but-3-en-2-one
• Synonyms: 4-azepan-1-yl-1,1,1-trifluoro-3-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00179515
• PubChem SID: 162082652
• PubChem CID: 2780807

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9498587
• LogD (pH = 7.4): 3.960787
• Log P: 3.9609282
• Molar Refractivity: 93.1644 cm^3
• Polarizability: 33.65916 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true