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CAS 1060814-93-8 2-(ChloroMethyl)-5-(trifluoroMethoxy)pyridine molecular structure lightbox
CAS RN: 1060814-93-8

2-(ChloroMethyl)-5-(trifluoroMethoxy)pyridine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1060814-93-8
  • Purity/Analytical Methods: >99.0%
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1060814-93-8 / 2-(chloromethyl)-5-(trifluoromethoxy)pyridine

2-(chloromethyl)-5-(trifluoromethoxy)pyridine | MFCD10698597 | PS-18294

Standard CAS: 1060814-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060814-93-8
Multi CAS
No
Molecular Formula
C7H5ClF3NO
Molecular Weight
211.570000
Exact Mass
211.001176
SMILES
C1=CC(=NC=C1OC(F)(F)F)CCl
InChI
InChI=1S/C7H5ClF3NO/c8-3-5-1-2-6(4-12-5)13-7(9,10)11/h1-2,4H,3H2
InChIKey
WTXDLQCNOZMUBG-UHFFFAOYSA-N
Synonyms
2-(chloromethyl)-5-(trifluoromethoxy)pyridine MFCD10698597 PS-18294 P20722

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.48
TPSA
22.12

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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