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CAS 2070896-66-9 6-(Trifluoromethyl)-2,3-dihydrobenzofuran-3-acetic Acid molecular structure lightbox
CAS RN: 2070896-66-9

6-(Trifluoromethyl)-2,3-dihydrobenzofuran-3-acetic Acid

  • Product code: SSC-097511
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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, 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 2070896-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry

2070896-66-9 / 2-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

Standard CAS: 2070896-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070896-66-9
Multi CAS
No
Molecular Formula
C11H9F3O3
Molecular Weight
246.180000
Exact Mass
246.050379
SMILES
C1C(C2=C(O1)C=C(C=C2)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)7-1-2-8-6(3-10(15)16)5-17-9(8)4-7/h1-2,4,6H,3,5H2,(H,15,16)
InChIKey
NOZCBIITMRRHCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.93
TPSA
46.53

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.1
Consensus LogP
2.37
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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