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CAS 207994-12-5 ETHANONE, 1-[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]- molecular structure lightbox
CAS RN: 207994-12-5

ETHANONE, 1-[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS207994-12-5
  • Purity/Analytical Methods: >99.0%
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207994-12-5 / 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

Standard CAS: 207994-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207994-12-5
Multi CAS
No
Molecular Formula
C8H5ClF3NO
Molecular Weight
223.580000
Exact Mass
223.001176
SMILES
CC(=O)C1=C(C=C(C=N1)C(F)(F)F)Cl
InChI
InChI=1S/C8H5ClF3NO/c1-4(14)7-6(9)2-5(3-13-7)8(10,11)12/h2-3H,1H3
InChIKey
UJXXBJRNTFTYRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.25
TPSA
29.96

LogP / Solubility

WLOGP
2.96
MLOGP
2.6
XLogP3
2.4
Consensus LogP
2.65
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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