[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 144324
• Molecular Formular: C7H9ClF3N3
• Molecular Mass: 227.6146696
• Monoisotopic Mass: 227.04370964
• SMILES: Cc1cc(nc(n1)CN)C(F)(F)F.Cl
• Canonical SMILES: NCc1nc(C)cc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3.ClH/c1-4-2-5(7(8,9)10)13-6(3-11)12-4;/h2H,3,11H2,1H3;1H
• InChIKey: GHJZHEWBRHLNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine hydrochloride
• Synonyms: 1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]methanamine monohydrochloride; (4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196145-27-3
• MDL Number: MFCD11101320
• PubChem SID: 162238539
• PubChem CID: 53398975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.049975
• LogD (pH = 7.4): 0.6363098
• Log P: 1.1113944
• Molar Refractivity: 40.8996 cm^3
• Polarizability: 14.953524 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H9ClF3N3

DETAILS

Sigma Aldrich - CBR01060

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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