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CAS 1373920-90-1 2-Fluoro-5-Methoxy-3-(trifluoroMethyl)benzoic acid molecular structure lightbox
CAS RN: 1373920-90-1

2-Fluoro-5-Methoxy-3-(trifluoroMethyl)benzoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250628 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1373920-90-1
  • Purity/Analytical Methods: >99.0%
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1373920-90-1 / 2-fluoro-5-methoxy-3-(trifluoromethyl)benzoic acid

Standard CAS: 1373920-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373920-90-1
Multi CAS
No
Molecular Formula
C9H6F4O3
Molecular Weight
238.140000
Exact Mass
238.025307
SMILES
COC1=CC(=C(C(=C1)C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C9H6F4O3/c1-16-4-2-5(8(14)15)7(10)6(3-4)9(11,12)13/h2-3H,1H3,(H,14,15)
InChIKey
OVJKRERPBULYBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.91
TPSA
46.53

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.36

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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