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CAS 1036629-63-6 4-((4-(Trifluoromethoxy)Benzyl)Oxy)Benzonitrile molecular structure lightbox
CAS RN: 1036629-63-6

4-((4-(Trifluoromethoxy)Benzyl)Oxy)Benzonitrile

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Batchno.20251119 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1036629-63-6
  • Purity/Analytical Methods: >99.0%
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1036629-63-6 / 4-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile

4-((4-(Trifluoromethoxy)benzyl)oxy)benzonitrile | 4-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile | MFCD13361343

Standard CAS: 1036629-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1036629-63-6
Multi CAS
No
Molecular Formula
C15H10F3NO2
Molecular Weight
293.240000
Exact Mass
293.066363
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)C#N)OC(F)(F)F
InChI
InChI=1S/C15H10F3NO2/c16-15(17,18)21-14-7-3-12(4-8-14)10-20-13-5-1-11(9-19)2-6-13/h1-8H,10H2
InChIKey
OVZYKXBIIGLLCH-UHFFFAOYSA-N
Synonyms
4-((4-(Trifluoromethoxy)benzyl)oxy)benzonitrile 4-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile MFCD13361343 4-{[4-(TRIFLUOROMETHOXY)PHENYL]METHOXY}BENZONITRILE CHEMBL3581772

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.61
TPSA
42.25

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
4.3
Consensus LogP
3.97
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

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

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