CAS RN: 1165935-98-7
2-Chloro-4-(trifluoromethyl)phenylboronic acid pinacol ester
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- Product code: starshine_CAS1165935-98-7
- Purity/Analytical Methods: >99.0%
1165935-98-7 / 2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-Chloro-4-(trifluoromethyl)phenylboronic acid pinacol ester | 2-(2-Chloro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1165935-98-7
Multi CAS
Yes
Molecular Formula
C13H15BClF3O2
Molecular Weight
306.520000
Exact Mass
306.080572
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)Cl
InChI
InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)15)13(16,17)18/h5-7H,1-4H3
InChIKey
GASUPCHDYFQBAK-UHFFFAOYSA-N
Synonyms
2-Chloro-4-(trifluoromethyl)phenylboronic acid pinacol ester
2-(2-Chloro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
MFCD18756701
SCHEMBL837116
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.17
TPSA
18.46
LogP / Solubility
WLOGP
3.66
MLOGP
3.23
XLogP3
3.66
Consensus LogP
3.52
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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