5-{5-[(2-chloro-5-iodophenyl)methyl]thiophen-2-yl}-2-fluoropyridine

• ChemBase ID: 288705
• Molecular Formular: C16H10ClFINS
• Molecular Mass: 429.6781732
• Monoisotopic Mass: 428.92512423
• SMILES: Fc1ncc(c2ccc(Cc3cc(I)ccc3Cl)s2)cc1
• Canonical SMILES: Fc1ccc(cn1)c1ccc(s1)Cc1cc(I)ccc1Cl
• InChI: InChI=1S/C16H10ClFINS/c17-14-4-2-12(19)7-11(14)8-13-3-5-15(21-13)10-1-6-16(18)20-9-10/h1-7,9H,8H2
• InChIKey: QMWRODWMUFMTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(2-chloro-5-iodophenyl)methyl]thiophen-2-yl}-2-fluoropyridine
• IUPAC Traditional name: 5-{5-[(2-chloro-5-iodophenyl)methyl]thiophen-2-yl}-2-fluoropyridine
• Synonyms: 5-(5-(2-Chloro-5-iodobenzyl)thiophen-2-yl)-2-fluoropyridine

Database IDs

• CAS Number: 1131770-46-1
• PubChem SID: 180674236
• PubChem CID: 50878567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.473802
• LogD (pH = 7.4): 6.473802
• Log P: 6.473802
• Molar Refractivity: 95.0009 cm^3
• Polarizability: 37.013866 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%