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CAS 1138011-20-7 3-Fluoro-2-methoxy-5-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 1138011-20-7

3-Fluoro-2-methoxy-5-(trifluoromethyl)pyridine

  • Product code: SSC-013795
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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 1138011-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1138011-20-7 / 3-fluoro-2-methoxy-5-(trifluoromethyl)pyridine

3-Fluoro-2-methoxy-5-(trifluoromethyl)pyridine | MFCD10699120 | Pyridine, 3-fluoro-2-methoxy-5-(trifluoromethyl)-

Standard CAS: 1138011-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1138011-20-7
Multi CAS
No
Molecular Formula
C7H5F4NO
Molecular Weight
195.110000
Exact Mass
195.030726
SMILES
COC1=C(C=C(C=N1)C(F)(F)F)F
InChI
InChI=1S/C7H5F4NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
InChIKey
IHOIUDOVZDEYLS-UHFFFAOYSA-N
Synonyms
3-Fluoro-2-methoxy-5-(trifluoromethyl)pyridine MFCD10699120 Pyridine, 3-fluoro-2-methoxy-5-(trifluoromethyl)- SCHEMBL6965934 SCHEMBL27906036

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
35.75
TPSA
22.12

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.31

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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