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

• ChemBase ID: 144017
• Molecular Formular: C7H7ClF3N3
• Molecular Mass: 225.5987896
• Monoisotopic Mass: 225.02805958
• SMILES: CN(C)c1nc(cc(n1)Cl)C(F)(F)F
• Canonical SMILES: Clc1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C7H7ClF3N3/c1-14(2)6-12-4(7(9,10)11)3-5(8)13-6/h3H,1-2H3
• InChIKey: HAIVSXVKEFAZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915924-97-9
• MDL Number: MFCD08691598
• PubChem SID: 162238234
• PubChem CID: 17999107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.924485
• LogD (pH = 7.4): 2.924486
• Log P: 2.924486
• Molar Refractivity: 48.5647 cm^3
• Polarizability: 16.758043 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H7ClF3N3

DETAILS

Sigma Aldrich - CBR00134

Other Notes
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Legal Information
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