2-(trifluoromethyl)pyrimidin-5-amine

• ChemBase ID: 70973
• Molecular Formular: C5H4F3N3
• Molecular Mass: 163.1005696
• Monoisotopic Mass: 163.0357318
• SMILES: c1(ncc(cn1)N)C(F)(F)F
• Canonical SMILES: FC(c1ncc(cn1)N)(F)F
• InChI: InChI=1S/C5H4F3N3/c6-5(7,8)4-10-1-3(9)2-11-4/h1-2H,9H2
• InChIKey: LOOGTXVQDBMCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidin-5-amine
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidin-5-amine
• Synonyms: 2-(Trifluoromethyl)pyrimidin-5-amine; 2-(Trifluoromethyl)-5-pyrimidinamine; 5-Amino-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 73418-87-8
• MDL Number: MFCD09754047
• PubChem SID: 162036681
• PubChem CID: 14290906

CALCULATED PROPERTIES

• Molar Refractivity: 33.0573 cm^3
• Polarizability: 11.168279 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83871883
• LogD (pH = 7.4): 0.8387189
• Log P: 0.8387189

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - A630790

5-Amino-2-(trifluoromethyl)pyrimidine is used in the preparation of heteroaryl compounds useful as Raf kinase inhibitors.