2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethan-1-amine

• ChemBase ID: 286652
• Molecular Formular: C9H17F3N2
• Molecular Mass: 210.2398896
• Monoisotopic Mass: 210.13438321
• SMILES: C(CN1CCC(CC1)CCN)(F)(F)F
• Canonical SMILES: NCCC1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C9H17F3N2/c10-9(11,12)7-14-5-2-8(1-4-13)3-6-14/h8H,1-7,13H2
• InChIKey: GZKCLURVBYBZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethanamine
• Synonyms: 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD16048095
• PubChem SID: 180672183
• PubChem CID: 61572807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8437676
• LogD (pH = 7.4): -1.4154228
• Log P: 1.1836592
• Molar Refractivity: 50.316 cm^3
• Polarizability: 18.901604 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%