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CAS 1138331-79-9 3,5-difluorophenyl cyclopropyl ether molecular structure lightbox
CAS RN: 1138331-79-9

3,5-difluorophenyl cyclopropyl ether

  • Product code: SSC-013823
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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 1138331-79-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1138331-79-9 / 1-cyclopropyloxy-3,5-difluorobenzene

1-(Cyclopropyloxy)-3,5-difluorobenzene | 1-CYCLOPROPOXY-3,5-DIFLUOROBENZENE | 1-cyclopropyloxy-3,5-difluorobenzene

Standard CAS: 1138331-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1138331-79-9
Multi CAS
No
Molecular Formula
C9H8F2O
Molecular Weight
170.160000
Exact Mass
170.054321
SMILES
C1CC1OC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C9H8F2O/c10-6-3-7(11)5-9(4-6)12-8-1-2-8/h3-5,8H,1-2H2
InChIKey
DZBAABWFQKZQJS-UHFFFAOYSA-N
Synonyms
1-(Cyclopropyloxy)-3,5-difluorobenzene 1-CYCLOPROPOXY-3,5-DIFLUOROBENZENE 1-cyclopropyloxy-3,5-difluorobenzene MFCD16996191 cyclopropyl 3,5-difluorophenyl ether

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.01
TPSA
9.23

LogP / Solubility

WLOGP
2.51
MLOGP
2.2
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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