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CAS 167482-91-9 5-(Pentafluorophenyl)dipyrroMethane molecular structure lightbox
CAS RN: 167482-91-9

5-(Pentafluorophenyl)dipyrroMethane

  • Product code: SSC-073067
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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 167482-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

167482-91-9 / 2-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

Standard CAS: 167482-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167482-91-9
Multi CAS
No
Molecular Formula
C15H9F5N2
Molecular Weight
312.240000
Exact Mass
312.068589
SMILES
C1=CNC(=C1)C(C2=CC=CN2)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C15H9F5N2/c16-11-10(12(17)14(19)15(20)13(11)18)9(7-3-1-5-21-7)8-4-2-6-22-8/h1-6,9,21-22H
InChIKey
XCGQROJURKZJOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.76
TPSA
31.58

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
3.4
Consensus LogP
3.78
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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