2-[4-(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 803841
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: NCCc1nc(ccn1)C(F)(F)F
• Canonical SMILES: NCCc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c8-7(9,10)5-2-4-12-6(13-5)1-3-11/h2,4H,1,3,11H2
• InChIKey: AVXQMFRWVFPVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)pyrimidin-2-yl]ethanamine
• Synonyms: 2-(4-TRIFLUOROMETHYL-PYRIMIDIN-2-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0271983
• LogD (pH = 7.4): -0.86070096
• Log P: 1.1014469
• Molar Refractivity: 41.0075 cm^3
• Polarizability: 14.956062 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%