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CAS 1206125-14-5 1-CYCLOPENTYL-2-(TRIFLUOROMETHYL)BENZENE molecular structure lightbox
CAS RN: 1206125-14-5

1-CYCLOPENTYL-2-(TRIFLUOROMETHYL)BENZENE

  • Product code: SSC-021628
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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 1206125-14-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1206125-14-5 / 1-cyclopentyl-2-(trifluoromethyl)benzene

1-CYCLOPENTYL-2-(TRIFLUOROMETHYL)BENZENE | DTXSID50731110 | RefChem:229803

Standard CAS: 1206125-14-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1206125-14-5
Multi CAS
No
Molecular Formula
C12H13F3
Molecular Weight
214.230000
Exact Mass
214.096935
SMILES
C1CCC(C1)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C12H13F3/c13-12(14,15)11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2
InChIKey
HZNXRICIKBTUQY-UHFFFAOYSA-N
Synonyms
1-CYCLOPENTYL-2-(TRIFLUOROMETHYL)BENZENE DTXSID50731110 RefChem:229803 DTXCID60681854 856-290-1

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.65
TPSA
0.0000

LogP / Solubility

WLOGP
4.36
MLOGP
3.84
XLogP3
4.8
Consensus LogP
4.33
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-0.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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