4-(diethylamino)-1,1,1-trifluorobutan-2-yl 3-(trifluoromethyl)benzoate

• ChemBase ID: 95796
• Molecular Formular: C16H19F6NO2
• Molecular Mass: 371.3179792
• Monoisotopic Mass: 371.13199817
• SMILES: O(C(=O)c1cc(ccc1)C(F)(F)F)C(C(F)(F)F)CCN(CC)CC
• Canonical SMILES: CCN(CCC(C(F)(F)F)OC(=O)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C16H19F6NO2/c1-3-23(4-2)9-8-13(16(20,21)22)25-14(24)11-6-5-7-12(10-11)15(17,18)19/h5-7,10,13H,3-4,8-9H2,1-2H3
• InChIKey: HVIWOGSUJDRVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-1,1,1-trifluorobutan-2-yl 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: 4-(diethylamino)-1,1,1-trifluorobutan-2-yl 3-(trifluoromethyl)benzoate
• Synonyms: 3-(diethylamino)-1-(trifluoromethyl)propyl 3-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD00174028
• PubChem SID: 162082445
• PubChem CID: 2780409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2039074
• LogD (pH = 7.4): 2.1322744
• Log P: 4.661655
• Molar Refractivity: 81.559 cm^3
• Polarizability: 29.807442 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true