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CAS 136619-38-0 1-(2-(TRIFLUOROMETHYL)PHENYL)CYCLOPENTANECARBONITRILE molecular structure lightbox
CAS RN: 136619-38-0

1-(2-(TRIFLUOROMETHYL)PHENYL)CYCLOPENTANECARBONITRILE

  • Product code: SSC-045658
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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 136619-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

136619-38-0 / 1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile

Standard CAS: 136619-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136619-38-0
Multi CAS
No
Molecular Formula
C13H12F3N
Molecular Weight
239.240000
Exact Mass
239.092184
SMILES
C1CCC(C1)(C#N)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C13H12F3N/c14-13(15,16)11-6-2-1-5-10(11)12(9-17)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKey
SVJJFRNADDBCFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.2
TPSA
23.79

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
3.9
Consensus LogP
3.83
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31

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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