6-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 67185
• Molecular Formular: C5H4F3N3
• Molecular Mass: 163.1005696
• Monoisotopic Mass: 163.0357318
• SMILES: c1nc(cc(n1)C(F)(F)F)N
• Canonical SMILES: FC(c1ncnc(c1)N)(F)F
• InChI: InChI=1S/C5H4F3N3/c6-5(7,8)3-1-4(9)11-2-10-3/h1-2H,(H2,9,10,11)
• InChIKey: FIAIKJQZLXLGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: 6-Trifluoromethyl-pyrimidin-4-ylamine; 6-(Trifluoromethyl)pyrimidin-4-amine

Database IDs

• CAS Number: 672-41-3
• MDL Number: MFCD08436657
• PubChem SID: 162032921
• PubChem CID: 22385756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0783204
• LogD (pH = 7.4): 1.0789577
• Log P: 1.0789658
• Molar Refractivity: 33.3379 cm^3
• Polarizability: 11.160305 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.19576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%