2-chloro-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 253769
• Molecular Formular: C7H7ClF3N3
• Molecular Mass: 225.5987896
• Monoisotopic Mass: 225.02805958
• SMILES: n1c(cc(C(F)(F)F)nc1Cl)N(C)C
• Canonical SMILES: Clc1nc(cc(n1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C7H7ClF3N3/c1-14(2)5-3-4(7(9,10)11)12-6(8)13-5/h3H,1-2H3
• InChIKey: UZJMYBPLMQTGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: 2-chloro-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD19686205
• PubChem SID: 164309679
• PubChem CID: 54592429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9244852
• LogD (pH = 7.4): 2.924486
• Log P: 2.924486
• Molar Refractivity: 48.5647 cm^3
• Polarizability: 16.807451 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.258

Product Information

• Purity: 95%