3,3-dimethyl-1-(trifluoromethoxy)butan-2-amine

• ChemBase ID: 277227
• Molecular Formular: C7H14F3NO
• Molecular Mass: 185.1873696
• Monoisotopic Mass: 185.10274873
• SMILES: C(OCC(C(C)(C)C)N)(F)(F)F
• Canonical SMILES: NC(C(C)(C)C)COC(F)(F)F
• InChI: InChI=1S/C7H14F3NO/c1-6(2,3)5(11)4-12-7(8,9)10/h5H,4,11H2,1-3H3
• InChIKey: WMQCNSPADBNHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-amine
• IUPAC Traditional name: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-amine
• Synonyms: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-amine

Database IDs

• MDL Number: MFCD19686377
• PubChem SID: 164333137
• PubChem CID: 54594566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38982785
• LogD (pH = 7.4): 0.54656523
• Log P: 2.5984197
• Molar Refractivity: 35.3819 cm^3
• Polarizability: 15.257872 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%