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CAS 101066-63-1 Ethanone, 1-cyclopentyl-2,2,2-trifluoro- (9CI) molecular structure lightbox
CAS RN: 101066-63-1

Ethanone, 1-cyclopentyl-2,2,2-trifluoro- (9CI)

  • Product code: SSC-001915
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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: 0.25g
  • 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 101066-63-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

101066-63-1 / 1-cyclopentyl-2,2,2-trifluoroethanone

1-cyclopentyl-2,2,2-trifluoroethan-1-one | Ethanone, 1-cyclopentyl-2,2,2-trifluoro- (9CI) | 1-CYCLOPENTYL-2,2,2-TRIFLUOROETHANONE

Standard CAS: 101066-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101066-63-1
Multi CAS
No
Molecular Formula
C7H9F3O
Molecular Weight
166.140000
Exact Mass
166.060549
SMILES
C1CCC(C1)C(=O)C(F)(F)F
InChI
InChI=1S/C7H9F3O/c8-7(9,10)6(11)5-3-1-2-4-5/h5H,1-4H2
InChIKey
RLJGNALMBCVVLZ-UHFFFAOYSA-N
Synonyms
1-cyclopentyl-2,2,2-trifluoroethan-1-one Ethanone, 1-cyclopentyl-2,2,2-trifluoro- (9CI) 1-CYCLOPENTYL-2,2,2-TRIFLUOROETHANONE SCHEMBL9011610 RLJGNALMBCVVLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
33.02
TPSA
17.07

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.09

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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