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CAS 71580-26-2 1H-Pyrrole, 3-(trifluoromethyl)- molecular structure lightbox
CAS RN: 71580-26-2

1H-Pyrrole, 3-(trifluoromethyl)-

  • Product code: SSC-181153
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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 71580-26-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

71580-26-2 / 3-(trifluoromethyl)-1H-pyrrole

Standard CAS: 71580-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71580-26-2
Multi CAS
No
Molecular Formula
C5F3H4N
Molecular Weight
135.090000
Exact Mass
135.029584
InChI
InChI=1S/C5H4F3N/c6-5(7,8)4-1-2-9-3-4/h1-3,9H
InChIKey
BOMVFZYVIGUOEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
25.79
TPSA
15.79

LogP / Solubility

WLOGP
2.03
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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