2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-amine

• ChemBase ID: 310372
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(C(c1ncccc1)N)(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6(11)5-3-1-2-4-12-5/h1-4,6H,11H2
• InChIKey: SYBAWUSIVYUZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-(pyridin-2-yl)ethanamine; (2,2,2-trifluoro-1-pyridin-2-ylethyl)amine

Database IDs

• CAS Number: 503173-14-6
• MDL Number: MFCD05864540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1072259
• LogD (pH = 7.4): 1.1295737
• Log P: 1.1298662
• Molar Refractivity: 37.0477 cm^3
• Polarizability: 14.013559 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%