thiophen-2-ylmethyl 2-fluoropyridine-4-carboxylate

• ChemBase ID: 285456
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: C(=O)(c1cc(ncc1)F)OCc1sccc1
• Canonical SMILES: Fc1nccc(c1)C(=O)OCc1cccs1
• InChI: InChI=1S/C11H8FNO2S/c12-10-6-8(3-4-13-10)11(14)15-7-9-2-1-5-16-9/h1-6H,7H2
• InChIKey: QBJNWWULHUVRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophen-2-ylmethyl 2-fluoropyridine-4-carboxylate
• IUPAC Traditional name: thiophen-2-ylmethyl 2-fluoropyridine-4-carboxylate
• Synonyms: thiophen-2-ylmethyl 2-fluoropyridine-4-carboxylate

Database IDs

• MDL Number: MFCD18841853
• PubChem SID: 180670987
• PubChem CID: 56828171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9330375
• LogD (pH = 7.4): 2.9330375
• Log P: 2.9330375
• Molar Refractivity: 58.66 cm^3
• Polarizability: 21.861055 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%