4-chloro-6-(pyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 66541
• Molecular Formular: C9H9ClF3N3
• Molecular Mass: 251.6360696
• Monoisotopic Mass: 251.04370964
• SMILES: c1(nc(cc(n1)N1CCCC1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc(n1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C9H9ClF3N3/c10-6-5-7(16-3-1-2-4-16)15-8(14-6)9(11,12)13/h5H,1-4H2
• InChIKey: YKFALRODPJFKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(pyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-Chloro-6-pyrrolidin-1-yl-2-trifluoromethylpyrimidine

Database IDs

• CAS Number: 1189872-15-8
• MDL Number: MFCD09743688
• PubChem SID: 162032279
• PubChem CID: 46738255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6808722
• LogD (pH = 7.4): 3.6808724
• Log P: 3.6808724
• Molar Refractivity: 56.5061 cm^3
• Polarizability: 19.64131 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%