(2-aminoethyl)[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amine

• ChemBase ID: 276867
• Molecular Formular: C8H15F3N2O
• Molecular Mass: 212.2127096
• Monoisotopic Mass: 212.11364777
• SMILES: C(C(C1OCCC1)NCCN)(F)(F)F
• Canonical SMILES: NCCNC(C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C8H15F3N2O/c9-8(10,11)7(13-4-3-12)6-2-1-5-14-6/h6-7,13H,1-5,12H2
• InChIKey: ALEQPWLRXBDCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amine
• IUPAC Traditional name: (2-aminoethyl)[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amine
• Synonyms: (2-aminoethyl)[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amine

Database IDs

• MDL Number: MFCD19382319
• PubChem SID: 164332777
• PubChem CID: 54594390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5320837
• LogD (pH = 7.4): -1.502109
• Log P: 0.44359004
• Molar Refractivity: 46.0182 cm^3
• Polarizability: 17.877457 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.203

Product Information

• Purity: 95%