N-(2-aminoethyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 30515
• Molecular Formular: C7H9F3N4
• Molecular Mass: 206.1683696
• Monoisotopic Mass: 206.07793097
• SMILES: c1nc(nc(c1)C(F)(F)F)NCCN
• Canonical SMILES: NCCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H9F3N4/c8-7(9,10)5-1-3-12-6(14-5)13-4-2-11/h1,3H,2,4,11H2,(H,12,13,14)
• InChIKey: JNFLDBVTZRCMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 2-(2-Aminoethyl)amino-4-(trifluoromethyl)pyrimidine; N-[4-(Trifluoromethyl)pyrimidin-2-yl]ethylenediamine; N~1~-[4-(Trifluoromethyl)-2-pyrimidinyl]-1,2-ethanediamine; N-(2-aminoethyl)-4-(trifluoromethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 215655-29-1
• MDL Number: MFCD00816843
• PubChem SID: 160993822
• PubChem CID: 2777800

CALCULATED PROPERTIES

• Acid pKa: 14.895369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3304613
• LogD (pH = 7.4): -1.4865775
• Log P: 0.6680146
• Molar Refractivity: 46.4136 cm^3
• Polarizability: 16.201859 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104 - 106 °C @ 1mBar
• Hydrophobicity(logP): 0.365

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%