5-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole

• ChemBase ID: 118865
• Molecular Formular: C12H13FN2O
• Molecular Mass: 220.2428232
• Monoisotopic Mass: 220.10119127
• SMILES: n1c(c2c(o1)ccc(c2)F)C1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)c(no2)C1CCNCC1
• InChI: InChI=1S/C12H13FN2O/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
• InChIKey: GGRZCCWFABLKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole
• IUPAC Traditional name: 5-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole
• Synonyms: 5-fluoro-3-piperidin-4-yl-1,2-benzisoxazole hydrochloride

Database IDs

• MDL Number: MFCD06200879
• PubChem SID: 162098532
• PubChem CID: 2794755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4757301
• LogD (pH = 7.4): -0.65965056
• Log P: 1.7343191
• Molar Refractivity: 59.0672 cm^3
• Polarizability: 23.407766 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.058

Product Information

• Purity: 95+%
• Salt Data: HCl