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CAS 1073355-21-1 2-Cyano-4-(trifluoromethyl)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1073355-21-1

2-Cyano-4-(trifluoromethyl)phenylboronic acid pinacol ester

  • Product code: SSC-008929
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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 1073355-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

1073355-21-1 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile | 2-CYANO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER | MFCD09878539

Standard CAS: 1073355-21-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073355-21-1
Multi CAS
Yes
Molecular Formula
C14H15BF3NO2
Molecular Weight
297.080000
Exact Mass
297.114793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)C#N
InChI
InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19/h5-7H,1-4H3
InChIKey
OINNEFWMBQNRSL-UHFFFAOYSA-N
Synonyms
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile 2-CYANO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER MFCD09878539 C14H15BF3NO2 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.88
TPSA
42.25

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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