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CAS 2866322-29-2 1-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]ethan-1-one molecular structure lightbox
CAS RN: 2866322-29-2

1-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]ethan-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
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2866322-29-2 / 1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]ethanone

1-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]ethan-1-one | 1-(3-(TRIFLUOROMETHYL)BICYCLO[1.1.1]PENTAN-1-YL)ETHAN-1-ONE | 1-(3-(Trifluoromethyl)bicyclo(1.1.1)pentan-1-yl)ethan-1-one

Standard CAS: 2866322-29-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2866322-29-2
Multi CAS
No
Molecular Formula
C8F3H9O
Molecular Weight
178.150000
Exact Mass
178.060549
SMILES
CC(=O)C12CC(C1)(C2)C(F)(F)F
InChI
InChI=1S/C8H9F3O/c1-5(12)6-2-7(3-6,4-6)8(9,10)11/h2-4H2,1H3
InChIKey
NQXKSHQVHWENBJ-UHFFFAOYSA-N
Synonyms
1-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]ethan-1-one 1-(3-(TRIFLUOROMETHYL)BICYCLO[1.1.1]PENTAN-1-YL)ETHAN-1-ONE 1-(3-(Trifluoromethyl)bicyclo(1.1.1)pentan-1-yl)ethan-1-one RefChem:423217 961-104-8

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
35.45
TPSA
17.07

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
1.6
Consensus LogP
1.98
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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