4-(2,2,2-trifluoroethoxy)butan-1-amine

• ChemBase ID: 261146
• Molecular Formular: C6H12F3NO
• Molecular Mass: 171.1607896
• Monoisotopic Mass: 171.08709867
• SMILES: C(F)(F)(F)COCCCCN
• Canonical SMILES: NCCCCOCC(F)(F)F
• InChI: InChI=1S/C6H12F3NO/c7-6(8,9)5-11-4-2-1-3-10/h1-5,10H2
• InChIKey: IYZCCBQUCASCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)butan-1-amine
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)butan-1-amine
• Synonyms: 4-(2,2,2-trifluoroethoxy)butan-1-amine

Database IDs

• MDL Number: MFCD09807062
• PubChem SID: 164317056
• PubChem CID: 20115727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1639512
• LogD (pH = 7.4): -1.7426395
• Log P: 0.8599843
• Molar Refractivity: 35.9224 cm^3
• Polarizability: 13.469158 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148°C
• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%