1-{4-[({[(4-chlorophenyl)(cyclopropyl)methylidene]amino}oxy)methyl]phenyl}-3-(2,6-difluorobenzoyl)urea

• ChemBase ID: 157340
• Molecular Formular: C25H20ClF2N3O3
• Molecular Mass: 483.8944064
• Monoisotopic Mass: 483.11612564
• SMILES: c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(cc1)CO/N=C(/c1ccc(cc1)Cl)\C1CC1)F
• Canonical SMILES: O=C(Nc1ccc(cc1)CO/N=C(/c1ccc(cc1)Cl)\C1CC1)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)
• InChIKey: PCKNFPQPGUWFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({[(4-chlorophenyl)(cyclopropyl)methylidene]amino}oxy)methyl]phenyl}-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: flucycloxuron
• Synonyms: N-[[[4-[[[[(4-Chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluorobenzamide; Flucycloxuron; N-[[[4-[[[[(4-氯苯基)环丙基亚甲基]氨基]氧]甲基]苯基]氨基]羰基]-2,6-二氟苯甲酰胺; 氟环脲

Database IDs

• CAS Number: 113036-88-7
• MDL Number: MFCD01632755
• PubChem SID: 162251477
• PubChem CID: 6537963

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.9956207
• LogD (pH = 7.4): 4.9864964
• Log P: 6.0589995
• Molar Refractivity: 125.7903 cm^3
• Polarizability: 46.56047 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 6.3032484
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C25H20ClF2N3O3

DETAILS

Sigma Aldrich - 32529

Legal Information
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