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CAS 1083090-91-8 1H-INDEN-1-ONE, 2,3-DIHYDRO-4-(TRIFLUOROMETHOXY)- molecular structure lightbox
CAS RN: 1083090-91-8

1H-INDEN-1-ONE, 2,3-DIHYDRO-4-(TRIFLUOROMETHOXY)-

  • Product code: SSC-009647
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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: ＞97%
  • 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 1083090-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1083090-91-8 / 4-(trifluoromethoxy)-2,3-dihydroinden-1-one

1H-Inden-1-one, 2,3-dihydro-4-(trifluoromethoxy)- | 4-(Trifluoromethoxy)-2,3-dihydro-1H-inden-1-one | MFCD14654078

Standard CAS: 1083090-91-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1083090-91-8
Multi CAS
No
Molecular Formula
C10H7F3O2
Molecular Weight
216.160000
Exact Mass
216.039814
SMILES
C1CC(=O)C2=C1C(=CC=C2)OC(F)(F)F
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)15-9-3-1-2-6-7(9)4-5-8(6)14/h1-3H,4-5H2
InChIKey
ULSFTTGVCAJHNL-UHFFFAOYSA-N
Synonyms
1H-Inden-1-one, 2,3-dihydro-4-(trifluoromethoxy)- 4-(Trifluoromethoxy)-2,3-dihydro-1H-inden-1-one MFCD14654078 4-(trifluoromethoxy)indan-1-one 2,3-Dihydro-4-(trifluoromethoxy)-1H-inden-1-one

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.78
TPSA
26.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.11

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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