2-chloro-5-fluoro-4-(piperidin-1-yl)pyrimidine

• ChemBase ID: 71969
• Molecular Formular: C9H11ClFN3
• Molecular Mass: 215.6551432
• Monoisotopic Mass: 215.06255327
• SMILES: c1nc(nc(c1F)N1CCCCC1)Cl
• Canonical SMILES: Fc1cnc(nc1N1CCCCC1)Cl
• InChI: InChI=1S/C9H11ClFN3/c10-9-12-6-7(11)8(13-9)14-4-2-1-3-5-14/h6H,1-5H2
• InChIKey: IQCLACOTWKDRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-4-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-fluoro-4-(piperidin-1-yl)pyrimidine
• Synonyms: 2-Chloro-5-fluoro-4-piperidin-1-ylpyrimidine

Database IDs

• PubChem SID: 162104142
• PubChem CID: 2338458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6538448
• LogD (pH = 7.4): 2.653855
• Log P: 2.6538553
• Molar Refractivity: 55.3214 cm^3
• Polarizability: 19.917337 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT