5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuran-3-one

• ChemBase ID: 157949
• Molecular Formular: C18H14F3NO2
• Molecular Mass: 333.3044696
• Monoisotopic Mass: 333.09766335
• SMILES: CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F
• Canonical SMILES: CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1
• InChI: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
• InChIKey: NYRMIJKDBAQCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuran-3-one
• IUPAC Traditional name: 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-3-one
• Synonyms: Flurtamone; 呋草酮

Database IDs

• CAS Number: 96525-23-4
• MDL Number: MFCD01725809
• Beilstein Number: 7543933
• PubChem SID: 24870012; 162252085
• PubChem CID: 91755

CALCULATED PROPERTIES

• Acid pKa: 15.385428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.566022
• LogD (pH = 7.4): 4.641117
• Log P: 4.6421633
• Molar Refractivity: 93.5066 cm^3
• Polarizability: 31.143282 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LU5105000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H14F3NO2

DETAILS

Sigma Aldrich - 46286

Legal Information
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