4-chloro-2-ethyl-5-fluoropyrimidine

• ChemBase ID: 248322
• Molecular Formular: C6H6ClFN2
• Molecular Mass: 160.5766432
• Monoisotopic Mass: 160.0203541
• SMILES: n1c(c(cnc1CC)F)Cl
• Canonical SMILES: CCc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C6H6ClFN2/c1-2-5-9-3-4(8)6(7)10-5/h3H,2H2,1H3
• InChIKey: LHABDPQNNJAAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethyl-5-fluoropyrimidine
• IUPAC Traditional name: 4-chloro-2-ethyl-5-fluoropyrimidine
• Synonyms: 4-chloro-2-ethyl-5-fluoropyrimidine

Database IDs

• MDL Number: MFCD14585035
• PubChem SID: 164304232
• PubChem CID: 71565333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2082412
• LogD (pH = 7.4): 2.208251
• Log P: 2.2082512
• Molar Refractivity: 38.0561 cm^3
• Polarizability: 13.903723 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%