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CAS 1207727-04-5 Broflanilide molecular structure lightbox
CAS RN: 1207727-04-5

Broflanilide

  • Product code: SSC-022019
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1207727-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry

1207727-04-5 / 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide

broflanilide | 5M24RC688M | CHEBI:131598

Standard CAS: 1207727-04-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1207727-04-5
Multi CAS
Yes
Molecular Formula
C25H14BrF11N2O2
Molecular Weight
663.300000
Exact Mass
662.006300
SMILES
CN(C1=CC=CC(=C1F)C(=O)NC2=C(C=C(C=C2Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H14BrF11N2O2/c1-39(21(41)12-6-3-2-4-7-12)17-9-5-8-14(18(17)27)20(40)38-19-15(23(29,30)31)10-13(11-16(19)26)22(28,24(32,33)34)25(35,36)37/h2-11H,1H3,(H,38,40)
InChIKey
QSLZKWPYTWEWHC-UHFFFAOYSA-N
Synonyms
broflanilide 5M24RC688M CHEBI:131598 DTXSID50894815 N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(N-methylbenzamido)benzamide

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
127.57
TPSA
49.41

LogP / Solubility

WLOGP
8.43
MLOGP
7.47
XLogP3
7.7
Consensus LogP
7.87
Log S (ESOL)
-9.26
Class (ESOL)
Insoluble
Log S (Ali)
-11.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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