3-(trifluoromethyl)oxetan-3-amine

• ChemBase ID: 282588
• Molecular Formular: C4H6F3NO
• Molecular Mass: 141.0917496
• Monoisotopic Mass: 141.04014848
• SMILES: C(C1(N)COC1)(F)(F)F
• Canonical SMILES: FC(C1(N)COC1)(F)F
• InChI: InChI=1S/C4H6F3NO/c5-4(6,7)3(8)1-9-2-3/h1-2,8H2
• InChIKey: RQGIAUXGSWYJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)oxetan-3-amine
• IUPAC Traditional name: 3-(trifluoromethyl)oxetan-3-amine
• Synonyms: 3-(trifluoromethyl)oxetan-3-amine

Database IDs

• MDL Number: MFCD18380777
• PubChem SID: 180668119
• PubChem CID: 50989639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07466823
• LogD (pH = 7.4): 0.09441504
• Log P: 0.0946727
• Molar Refractivity: 24.0032 cm^3
• Polarizability: 9.297337 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%