N-(2,2,2-trifluoroethyl)oxetan-3-amine

• ChemBase ID: 238400
• Molecular Formular: C5H8F3NO
• Molecular Mass: 155.1183296
• Monoisotopic Mass: 155.05579854
• SMILES: C(CNC1COC1)(F)(F)F
• Canonical SMILES: FC(CNC1COC1)(F)F
• InChI: InChI=1S/C5H8F3NO/c6-5(7,8)3-9-4-1-10-2-4/h4,9H,1-3H2
• InChIKey: XMRONXNNYFFSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)oxetan-3-amine
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)oxetan-3-amine
• Synonyms: N-(2,2,2-trifluoroethyl)oxetan-3-amine

Database IDs

• MDL Number: MFCD18849254
• PubChem SID: 164294310
• PubChem CID: 63622170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59891987
• LogD (pH = 7.4): 0.60342664
• Log P: 0.6034844
• Molar Refractivity: 28.8882 cm^3
• Polarizability: 11.038486 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%