N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

• ChemBase ID: 157035
• Molecular Formular: C14H13F4N3O2S
• Molecular Mass: 363.3305328
• Monoisotopic Mass: 363.06646055
• SMILES: CC(C)N(c1ccc(cc1)F)C(=O)COc1nnc(s1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
• InChIKey: IANUJLZYFUDJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide
• IUPAC Traditional name: fluthiamide
• Synonyms: N-(4-Fluorophenyl)-N-isopropyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yloxy]acetamide; Flufenacet; N-(4-氟苯基)-N-异丙基-2-[5-(三氟甲基)-1,3,4-噻二唑-2-基氧基]乙酰胺; 氟噻草胺

Database IDs

• CAS Number: 142459-58-3
• MDL Number: MFCD01751191
• Beilstein Number: 8787751
• PubChem SID: 24870044; 162251172
• PubChem CID: 86429

CALCULATED PROPERTIES

• Acid pKa: 12.575797
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2227
• LogD (pH = 7.4): 3.2226973
• Log P: 3.2227
• Molar Refractivity: 79.6382 cm^3
• Polarizability: 29.126753 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AC2845000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-48/22-50/53
• Safety Statements: 13-24-37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H373-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13F4N3O2S

DETAILS

Sigma Aldrich - 31718

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

Sigma Aldrich - 46327

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