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CAS 1261268-98-7 5-[4-Fluoro-3-(trifluoroMethyl)phenyl]-2H-tetrazole molecular structure lightbox
CAS RN: 1261268-98-7

5-[4-Fluoro-3-(trifluoroMethyl)phenyl]-2H-tetrazole

  • Product code: SSC-032430
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1261268-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
5g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1261268-98-7 / 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2H-tetrazole

Standard CAS: 1261268-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261268-98-7
Multi CAS
No
Molecular Formula
C8H4F4N4
Molecular Weight
232.140000
Exact Mass
232.037209
SMILES
C1=CC(=C(C=C1C2=NNN=N2)C(F)(F)F)F
InChI
InChI=1S/C8H4F4N4/c9-6-2-1-4(7-13-15-16-14-7)3-5(6)8(10,11)12/h1-3H,(H,13,14,15,16)
InChIKey
DJAVSIDVPRVJEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.57
TPSA
54.46

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

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

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