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CAS 113601-46-0 3-BROMO-2,4,5,6-TETRAFLUOROBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 113601-46-0

3-BROMO-2,4,5,6-TETRAFLUOROBENZOTRIFLUORIDE

  • Product code: SSC-013690
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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: 1g
  • Available purity: ≥95%
  • 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 113601-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113601-46-0 / 1-bromo-2,3,4,6-tetrafluoro-5-(trifluoromethyl)benzene

3-BROMO-2,4,5,6-TETRAFLUOROBENZOTRIFLUORIDE | 1-BROMO-2,3,4,6-TETRAFLUORO-5-(TRIFLUOROMETHYL)BENZENE | MFCD09037800

Standard CAS: 113601-46-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113601-46-0
Multi CAS
Yes
Molecular Formula
C7BrF7
Molecular Weight
296.970000
Exact Mass
295.907160
SMILES
C1(=C(C(=C(C(=C1F)Br)F)F)F)C(F)(F)F
InChI
InChI=1S/C7BrF7/c8-2-3(9)1(7(13,14)15)4(10)6(12)5(2)11
InChIKey
NHSSJMAUKULEMJ-UHFFFAOYSA-N
Synonyms
3-BROMO-2,4,5,6-TETRAFLUOROBENZOTRIFLUORIDE 1-BROMO-2,3,4,6-TETRAFLUORO-5-(TRIFLUOROMETHYL)BENZENE MFCD09037800 NHSSJMAUKULEMJ-UHFFFAOYSA-N 3-bromoheptafluorotoluene

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
7
Molar refractivity
38.98
TPSA
0.0000

LogP / Solubility

WLOGP
4.02
MLOGP
3.55
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

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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