2-[5-(trifluoromethyl)pyridin-2-yl]ethan-1-amine

• ChemBase ID: 257456
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(c1cnc(cc1)CCN)(F)(F)F
• Canonical SMILES: NCCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)6-1-2-7(3-4-12)13-5-6/h1-2,5H,3-4,12H2
• InChIKey: ZYAAOPBQLZKGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyridin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyridin-2-yl]ethanamine
• Synonyms: 2-[5-(trifluoromethyl)pyridin-2-yl]ethanamine; 2-(5-TRIFLUOROMETHYL-PYRIDIN-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 885277-36-1
• MDL Number: MFCD08059321
• PubChem SID: 164313366
• PubChem CID: 18071344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9202268
• LogD (pH = 7.4): -1.0586247
• Log P: 1.077675
• Molar Refractivity: 42.5254 cm^3
• Polarizability: 15.727482 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%; 98%