1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one

• ChemBase ID: 112897
• Molecular Formular: C14H16F3NO2
• Molecular Mass: 287.2775496
• Monoisotopic Mass: 287.11331342
• SMILES: C(c1cc(OC(C(=O)C=CN(C)C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(C=CC(=O)C(Oc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C14H16F3NO2/c1-10(13(19)7-8-18(2)3)20-12-6-4-5-11(9-12)14(15,16)17/h4-10H,1-3H3
• InChIKey: WHSWXENYXJYIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one
• IUPAC Traditional name: 1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one
• Synonyms: 1-(dimethylamino)-4-[3-(trifluoromethyl)phenoxy]pent-1-en-3-one

Database IDs

• MDL Number: MFCD00139119
• PubChem SID: 162097612
• PubChem CID: 4362728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.488802
• LogD (pH = 7.4): 3.3752532
• Log P: 3.414124
• Molar Refractivity: 70.9767 cm^3
• Polarizability: 25.964949 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%