3-ethynyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 43996
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1c(cnc(c1C#C)N)C(F)(F)F
• Canonical SMILES: C#Cc1cc(cnc1N)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c1-2-5-3-6(8(9,10)11)4-13-7(5)12/h1,3-4H,(H2,12,13)
• InChIKey: AOXNOOYKQDKKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-ethynyl-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-Ethynyl-5-(trifluoromethyl)-2-pyridinylamine

Database IDs

• CAS Number: 1048914-02-8
• MDL Number: MFCD11100244
• PubChem SID: 162048759
• PubChem CID: 30772124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4776752
• LogD (pH = 7.4): 1.5487964
• Log P: 1.5497887
• Molar Refractivity: 40.061 cm^3
• Polarizability: 14.402939 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106 °C; 105-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%