N-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylacetamide

• ChemBase ID: 157534
• Molecular Formular: C20H17F5N2O2
• Molecular Mass: 412.353196
• Monoisotopic Mass: 412.12101889
• SMILES: c1ccc(cc1)CC(=O)N/C(=N/OCC1CC1)/c1c(ccc(c1F)F)C(F)(F)F
• Canonical SMILES: O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)
• InChIKey: ACMXQHFNODYQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylacetamide
• IUPAC Traditional name: N-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylacetamide
• Synonyms: (Z)-N-[α-(Cyclopropylmethoxyimino)-2,3-difluoro-6-(trifluoromethyl)benzyl]-2-phenylacetamide; Cyflufenamid; (Z)-N-[α-(环丙基甲氧基亚氨基)-2,3-二氟-6-(三氟甲基)苄基]-2-苯乙酰胺; 环氟菌胺

Database IDs

• CAS Number: 180409-60-3
• MDL Number: MFCD16652594
• PubChem SID: 162251671
• PubChem CID: 9844539

CALCULATED PROPERTIES

• Acid pKa: 11.0634165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.978103
• LogD (pH = 7.4): 4.9780207
• Log P: 4.9781046
• Molar Refractivity: 96.0767 cm^3
• Polarizability: 35.330166 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H17F5N2O2

DETAILS

Sigma Aldrich - 32403

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