N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide

• ChemBase ID: 157375
• Molecular Formular: C18H17F4NO2
• Molecular Mass: 355.3266928
• Monoisotopic Mass: 355.11954167
• SMILES: CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F
• Canonical SMILES: CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)
• InChIKey: FFQPZWRNXKPNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide
• IUPAC Traditional name: N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide
• Synonyms: 2-[4-Fluoro-3-(trifluoromethyl)phenoxy]-N-(phenylmethyl)butanamide; N-Benzyl-2-(α,α,α,4-tetrafluoro-m-tolyloxy)butyramide; Beflubutamid; 2-[4-氟代-3-(三氟甲基)苯氧基]-N-(苯基甲基)丁酰胺; N-苄基-2-(α,α,α,4-四氟-m-甲基苯氧基)丁酰胺; 氟丁酰草胺

Database IDs

• CAS Number: 113614-08-7
• MDL Number: MFCD04112601
• PubChem SID: 162251512
• PubChem CID: 6451159

CALCULATED PROPERTIES

• Acid pKa: 11.916782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5466013
• LogD (pH = 7.4): 4.54659
• Log P: 4.5466013
• Molar Refractivity: 85.1453 cm^3
• Polarizability: 31.817513 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 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, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H17F4NO2

DETAILS

Sigma Aldrich - 32866

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH