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CAS 111140-93-3 3-[3-(trifluoromethyl)phenoxy]propanoic acid molecular structure lightbox
CAS RN: 111140-93-3

3-[3-(trifluoromethyl)phenoxy]propanoic acid

  • Product code: SSC-012005
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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: ≥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 111140-93-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

111140-93-3 / 3-[3-(trifluoromethyl)phenoxy]propanoic acid

3-(3-(Trifluoromethyl)phenoxy)propanoic acid | 3-[3-(TRIFLUOROMETHYL)PHENOXY]PROPANOIC ACID | MFCD09049114

Standard CAS: 111140-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111140-93-3
Multi CAS
No
Molecular Formula
C10H9F3O3
Molecular Weight
234.170000
Exact Mass
234.050379
SMILES
C1=CC(=CC(=C1)OCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C10H9F3O3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKey
PWGAEHHONPRIHO-UHFFFAOYSA-N
Synonyms
3-(3-(Trifluoromethyl)phenoxy)propanoic acid 3-[3-(TRIFLUOROMETHYL)PHENOXY]PROPANOIC ACID MFCD09049114 3-(3-(Trifluoromethyl)phenoxy)propanoicacid SCHEMBL1451309

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.19
TPSA
46.53

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.33

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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