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

• ChemBase ID: 66540
• Molecular Formular: C7H7ClF3N3
• Molecular Mass: 225.5987896
• Monoisotopic Mass: 225.02805958
• SMILES: N(C)(C)c1nc(nc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc(n1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C7H7ClF3N3/c1-14(2)5-3-4(8)12-6(13-5)7(9,10)11/h3H,1-2H3
• InChIKey: RCRUAWWNTTTYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866648-53-5
• MDL Number: MFCD09743687
• PubChem SID: 162032278
• PubChem CID: 46738254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3057988
• LogD (pH = 7.4): 3.305799
• Log P: 3.305799
• Molar Refractivity: 48.9651 cm^3
• Polarizability: 16.758448 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+%; 97%