[email protected]
CAS 1107603-45-1 4′-(trifluoroMethyl)biphenyl-3-ylboronic acid molecular structure lightbox
CAS RN: 1107603-45-1

4′-(trifluoroMethyl)biphenyl-3-ylboronic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250827 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1107603-45-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1107603-45-1 / [3-[4-(trifluoromethyl)phenyl]phenyl]boronic acid

4'-(Trifluoromethyl)biphenyl-3-ylboronic acid | (4'-(Trifluoromethyl)-[1,1'-biphenyl]-3-yl)boronic acid | MFCD08701741

Standard CAS: 1107603-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1107603-45-1
Multi CAS
No
Molecular Formula
C13H10BF3O2
Molecular Weight
266.030000
Exact Mass
266.072594
SMILES
B(C1=CC(=CC=C1)C2=CC=C(C=C2)C(F)(F)F)(O)O
InChI
InChI=1S/C13H10BF3O2/c15-13(16,17)11-6-4-9(5-7-11)10-2-1-3-12(8-10)14(18)19/h1-8,18-19H
InChIKey
BHAAKODXXMTNDE-UHFFFAOYSA-N
Synonyms
4'-(Trifluoromethyl)biphenyl-3-ylboronic acid (4'-(Trifluoromethyl)-[1,1'-biphenyl]-3-yl)boronic acid MFCD08701741 [3-[4-(trifluoromethyl)phenyl]phenyl]boronic acid 3-[4-(trifluoromethyl)phenyl]phenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.71
TPSA
40.46

LogP / Solubility

WLOGP
2.05
MLOGP
1.81
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

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

Customers Also Viewed

Get In Touch

Contact Us