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CAS 2435609-09-7 2′,5′-bis(Trifluoromethyl)-[1,1′:4′,1”-terphenyl]-4,4”-dicarboxylic acid molecular structure lightbox
CAS RN: 2435609-09-7

2′,5′-bis(Trifluoromethyl)-[1,1′:4′,1”-terphenyl]-4,4”-dicarboxylic acid

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250615 100mg In stock Shanghai Inquiry
Batchno.20250408 1g In stock Shanghai Inquiry
Batchno.20251001 250mg In stock Shanghai Inquiry
  • Product code: LINT914222
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2435609-09-7 / 4-[4-(4-carboxyphenyl)-2,5-bis(trifluoromethyl)phenyl]benzoic acid

Standard CAS: 2435609-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2435609-09-7
Multi CAS
No
Molecular Formula
C22H12F6O4
Molecular Weight
454.300000
Exact Mass
454.063978
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2C(F)(F)F)C3=CC=C(C=C3)C(=O)O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C22H12F6O4/c23-21(24,25)17-10-16(12-3-7-14(8-4-12)20(31)32)18(22(26,27)28)9-15(17)11-1-5-13(6-2-11)19(29)30/h1-10H,(H,29,30)(H,31,32)
InChIKey
NCOVSPULOGVTKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
101.24
TPSA
74.6

LogP / Solubility

WLOGP
6.45
MLOGP
5.71
XLogP3
6
Consensus LogP
6.05
Log S (ESOL)
-6.88
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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