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CAS 1198166-10-7 1-(6-(difluoroMethoxy)pyridin-3-yl)ethanone molecular structure lightbox
CAS RN: 1198166-10-7

1-(6-(difluoroMethoxy)pyridin-3-yl)ethanone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1198166-10-7
  • Purity/Analytical Methods: >99.0%
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1198166-10-7 / 1-[6-(difluoromethoxy)-3-pyridinyl]ethanone

1-(6-(difluoromethoxy)pyridin-3-yl)ethanone | Ethanone, 1-[6-(difluoromethoxy)-3-pyridinyl]- | 1-[6-(difluoromethoxy)pyridin-3-yl]ethanone

Standard CAS: 1198166-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198166-10-7
Multi CAS
No
Molecular Formula
C8H7F2NO2
Molecular Weight
187.140000
Exact Mass
187.044485
SMILES
CC(=O)C1=CN=C(C=C1)OC(F)F
InChI
InChI=1S/C8H7F2NO2/c1-5(12)6-2-3-7(11-4-6)13-8(9)10/h2-4,8H,1H3
InChIKey
JCMKOGOMMONSBN-UHFFFAOYSA-N
Synonyms
1-(6-(difluoromethoxy)pyridin-3-yl)ethanone Ethanone, 1-[6-(difluoromethoxy)-3-pyridinyl]- 1-[6-(difluoromethoxy)pyridin-3-yl]ethanone 1-(6-(difluoromethoxy)pyridin-3-yl)ethan-1-one MFCD21605150

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
40.87
TPSA
39.19

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-2.52

Drug-likeness / Medicinal Chemistry

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

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