2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-amine

• ChemBase ID: 64766
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1cncc(c1)C(N)C(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h1-4,6H,11H2
• InChIKey: ROWMBYANNAKARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethanamine
• Synonyms: 2,2,2-Trifluoro-1-(pyridin-3-yl)ethanamine; (2,2,2-trifluoro-1-pyridin-3-ylethyl)amine

Database IDs

• CAS Number: 912761-24-1
• MDL Number: MFCD07384536
• PubChem SID: 162030505
• PubChem CID: 44118299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.839322
• LogD (pH = 7.4): 0.8954432
• Log P: 0.8962051
• Molar Refractivity: 37.4948 cm^3
• Polarizability: 14.012574 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%