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CAS 1110709-70-0 3-IODO-4-(TRIFLUOROMETHOXY)BENZOIC ACID molecular structure lightbox
CAS RN: 1110709-70-0

3-IODO-4-(TRIFLUOROMETHOXY)BENZOIC ACID

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250416 100mg In stock Shanghai Inquiry
Batchno.20250602 1g Out of stock Inquiry
Batchno.20260501 250mg In stock Shanghai Inquiry
Batchno.20250905 5g Out of stock Inquiry
  • Product code: starshine_CAS1110709-70-0
  • Purity/Analytical Methods: >99.0%
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1110709-70-0 / 3-iodo-4-(trifluoromethoxy)benzoic acid

3-IODO-4-(TRIFLUOROMETHOXY)BENZOIC ACID | MFCD08459287 | C8H4F3IO3

Standard CAS: 1110709-70-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1110709-70-0
Multi CAS
Yes
Molecular Formula
C8H4F3IO3
Molecular Weight
332.010000
Exact Mass
331.915730
SMILES
C1=CC(=C(C=C1C(=O)O)I)OC(F)(F)F
InChI
InChI=1S/C8H4F3IO3/c9-8(10,11)15-6-2-1-4(7(13)14)3-5(6)12/h1-3H,(H,13,14)
InChIKey
HDYICWVGSFIFDM-UHFFFAOYSA-N
Synonyms
3-IODO-4-(TRIFLUOROMETHOXY)BENZOIC ACID MFCD08459287 C8H4F3IO3 3-Iodo-4-(trifluoromethoxy)benzoicacid SCHEMBL25979876

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.8
TPSA
46.53

LogP / Solubility

WLOGP
2.89
MLOGP
2.56
XLogP3
3.3
Consensus LogP
2.92
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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