5-(5-fluoro-2-methoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811593
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: n1cc(cc(c1)c1c(ccc(c1)F)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1cncc(c1)C=O)F
• InChI: InChI=1S/C13H10FNO2/c1-17-13-3-2-11(14)5-12(13)10-4-9(8-16)6-15-7-10/h2-8H,1H3
• InChIKey: VCMFGHPVWJNECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-2-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(5-fluoro-2-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(5-FLUORO-2-METHOXYPHENYL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0976691
• LogD (pH = 7.4): 2.1002982
• Log P: 2.1003318
• Molar Refractivity: 62.3009 cm^3
• Polarizability: 24.442606 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%