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

• ChemBase ID: 57194
• Molecular Formular: C9H9ClF3N3
• Molecular Mass: 251.6360696
• Monoisotopic Mass: 251.04370964
• SMILES: c1(nc(nc(c1)Cl)N1CCCC1)C(F)(F)F
• Canonical SMILES: Clc1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C9H9ClF3N3/c10-7-5-6(9(11,12)13)14-8(15-7)16-3-1-2-4-16/h5H,1-4H2
• InChIKey: FCCBRENRXUGWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-37-1
• MDL Number: MFCD08691599
• PubChem SID: 162061957
• PubChem CID: 17999108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3302827
• LogD (pH = 7.4): 3.3302834
• Log P: 3.3302834
• Molar Refractivity: 56.1057 cm^3
• Polarizability: 19.64091 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