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CAS 1195821-09-0 2′,3,5-Trifluoro-4”-propyl-[1,1′:4′,1”-terphenyl]-4-carboxylic acid molecular structure lightbox
CAS RN: 1195821-09-0

2′,3,5-Trifluoro-4”-propyl-[1,1′:4′,1”-terphenyl]-4-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1195821-09-0
  • Purity/Analytical Methods: >99.0%
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1195821-09-0 / 2,6-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoic acid

2',3,5-Trifluoro-4''-propyl-[1,1':4',1''-terphenyl]-4-carboxylic acid | MFCD22377554 | 2,6-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoic acid

Standard CAS: 1195821-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195821-09-0
Multi CAS
No
Molecular Formula
C22H17F3O2
Molecular Weight
370.400000
Exact Mass
370.118064
SMILES
CCCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(=O)O)F)F
InChI
InChI=1S/C22H17F3O2/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(23)10-15)16-11-19(24)21(22(26)27)20(25)12-16/h4-12H,2-3H2,1H3,(H,26,27)
InChIKey
VJJGOAJTDWSDMB-UHFFFAOYSA-N
Synonyms
2',3,5-Trifluoro-4''-propyl-[1,1':4',1''-terphenyl]-4-carboxylic acid MFCD22377554 2,6-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoic acid [1,1':4',1''-Terphenyl]-4-carboxylic acid, 2',3,5-trifluoro-4''-propyl- SCHEMBL16186501

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
98.14
TPSA
37.3

LogP / Solubility

WLOGP
6.09
MLOGP
5.38
XLogP3
6.3
Consensus LogP
5.92
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
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)
-0.66

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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