2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 114888
• Molecular Formular: C5H4F3N3
• Molecular Mass: 163.1005696
• Monoisotopic Mass: 163.0357318
• SMILES: n1c(C(F)(F)F)nccc1N
• Canonical SMILES: FC(c1nccc(n1)N)(F)F
• InChI: InChI=1S/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)
• InChIKey: XJHPDOAHPIXTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: 2-Trifluoromethyl-pyrimidin-4-ylamine

Database IDs

• CAS Number: 672-42-4
• MDL Number: MFCD08436606
• PubChem SID: 162099708
• PubChem CID: 244056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.465019
• LogD (pH = 7.4): 1.465093
• Log P: 1.465094
• Molar Refractivity: 33.3708 cm^3
• Polarizability: 11.164033 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.23176

Product Information

• Purity: 95+%