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CAS 1152590-54-9 1-(3-(TRIFLUOROMETHYL)PHENYL)CYCLOPENTANECARBONITRILE molecular structure lightbox
CAS RN: 1152590-54-9

1-(3-(TRIFLUOROMETHYL)PHENYL)CYCLOPENTANECARBONITRILE

  • Product code: SSC-014987
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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: 5g
  • 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 1152590-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1152590-54-9 / 1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile

1-(3-(Trifluoromethyl)phenyl)cyclopentanecarbonitrile | 1-[3-(Trifluoromethyl)phenyl]cyclopentanecarbonitrile | MFCD10693159

Standard CAS: 1152590-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1152590-54-9
Multi CAS
No
Molecular Formula
C13H12F3N
Molecular Weight
239.240000
Exact Mass
239.092184
SMILES
C1CCC(C1)(C#N)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C13H12F3N/c14-13(15,16)11-5-3-4-10(8-11)12(9-17)6-1-2-7-12/h3-5,8H,1-2,6-7H2
InChIKey
PPWAFEUEQXZITI-UHFFFAOYSA-N
Synonyms
1-(3-(Trifluoromethyl)phenyl)cyclopentanecarbonitrile 1-[3-(Trifluoromethyl)phenyl]cyclopentanecarbonitrile MFCD10693159 1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile 1-(3-(Trifluoromethyl)phenyl)cyclopentane-1-carbonitrile

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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