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CAS 1121586-27-3 3-Bromo-4-fluoro-6-nitrobenzotrifluoride molecular structure lightbox
CAS RN: 1121586-27-3

3-Bromo-4-fluoro-6-nitrobenzotrifluoride

  • Product code: SSC-012626
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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: 5g
  • 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 1121586-27-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1121586-27-3 / 1-bromo-2-fluoro-4-nitro-5-(trifluoromethyl)benzene

1-Bromo-2-fluoro-4-nitro-5-(trifluoromethyl)benzene | 4-bromo-5-fluoro-2-trifluoromethylnitrobenzene | MFCD12032178

Standard CAS: 1121586-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1121586-27-3
Multi CAS
No
Molecular Formula
C7H2BrF4NO2
Molecular Weight
287.990000
Exact Mass
286.920500
SMILES
C1=C(C(=CC(=C1Br)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H2BrF4NO2/c8-4-1-3(7(10,11)12)6(13(14)15)2-5(4)9/h1-2H
InChIKey
GFEHSQQQPODKHJ-UHFFFAOYSA-N
Synonyms
1-Bromo-2-fluoro-4-nitro-5-(trifluoromethyl)benzene 4-bromo-5-fluoro-2-trifluoromethylnitrobenzene MFCD12032178 DTXSID70703899 CK2314

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.76
TPSA
43.14

LogP / Solubility

WLOGP
3.52
MLOGP
3.1
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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