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CAS 1114563-10-8 5-bromo-1-(2,2,2-trifluoroethyl)pyridin-2(1H)-one molecular structure lightbox
CAS RN: 1114563-10-8

5-bromo-1-(2,2,2-trifluoroethyl)pyridin-2(1H)-one

  • Product code: SSC-012165
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1114563-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1114563-10-8 / 5-bromo-1-(2,2,2-trifluoroethyl)pyridin-2-one

5-Bromo-1-(2,2,2-trifluoroethyl)pyridin-2(1H)-one | 5-BROMO-1-(2,2,2-TRIFLUORO-ETHYL)-1H-PYRIDIN-2-ONE | MFCD15474994

Standard CAS: 1114563-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114563-10-8
Multi CAS
No
Molecular Formula
C7H5BrF3NO
Molecular Weight
256.020000
Exact Mass
254.950660
SMILES
C1=CC(=O)N(C=C1Br)CC(F)(F)F
InChI
InChI=1S/C7H5BrF3NO/c8-5-1-2-6(13)12(3-5)4-7(9,10)11/h1-3H,4H2
InChIKey
BMZLLGYZNDRECU-UHFFFAOYSA-N
Synonyms
5-Bromo-1-(2,2,2-trifluoroethyl)pyridin-2(1H)-one 5-BROMO-1-(2,2,2-TRIFLUORO-ETHYL)-1H-PYRIDIN-2-ONE MFCD15474994 5-bromo-1-(2,2,2-trifluoroethyl)pyridin-2-one SCHEMBL589555

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.46
TPSA
22

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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