2-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]pyridine-3-carbohydrazide

• ChemBase ID: 42612
• Molecular Formular: C10H10F3N3OS
• Molecular Mass: 277.2661096
• Monoisotopic Mass: 277.04966762
• SMILES: c1(C(=O)NN)c(nccc1)SCCC(=C(F)F)F
• Canonical SMILES: NNC(=O)c1cccnc1SCCC(=C(F)F)F
• InChI: InChI=1S/C10H10F3N3OS/c11-7(8(12)13)3-5-18-10-6(9(17)16-14)2-1-4-15-10/h1-2,4H,3,5,14H2,(H,16,17)
• InChIKey: WIKPOCQIYBVIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]pyridine-3-carbohydrazide
• IUPAC Traditional name: 2-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]pyridine-3-carbohydrazide
• Synonyms: 2-[(3,4,4-Trifluoro-3-butenyl)sulfanyl]-nicotinohydrazide; 2-[(3,4,4-Trifluorobut-3-en-1-yl)sulphanyl]nicotinohydrazide; 2-[(3,4,4-Trifluorobut-3-en-1-yl)thio]nicotinohydrazide; 2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]nicotinohydrazide

Database IDs

• MDL Number: MFCD01815167
• PubChem SID: 162047375
• PubChem CID: 2783091

CALCULATED PROPERTIES

• Acid pKa: 12.859226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1737168
• LogD (pH = 7.4): 1.1744044
• Log P: 1.1744145
• Molar Refractivity: 75.8707 cm^3
• Polarizability: 23.298248 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%