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CAS 42823-09-6 (3-(TRIFLUOROMETHOXY)PHENYL)ACETONE molecular structure lightbox
CAS RN: 42823-09-6

(3-(TRIFLUOROMETHOXY)PHENYL)ACETONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260523 1g / 5g / 25g Confirm by inquiry Hebei 5-7 business days Inquiry
  • Product code: starshine_CAS42823-09-6
  • Purity/Analytical Methods: >99.0%
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42823-09-6 / 1-(diaminomethylidene)-2-[4-(trifluoromethoxy)phenyl]guanidine;hydrochloride

Standard CAS: 42823-09-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42823-09-6
Multi CAS
Yes
Molecular Formula
C9H11CLF3N5O
Molecular Weight
297.660000
Exact Mass
297.060422
InChI
InChI=1S/C9H10F3N5O.ClH/c10-9(11,12)18-6-3-1-5(2-4-6)16-8(15)17-7(13)14;/h1-4H,(H6,13,14,15,16,17);1H
InChIKey
VAWGZGSCMHDUCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
67.47
TPSA
112.01

LogP / Solubility

WLOGP
1.23
MLOGP
1.09
XLogP3
1.23
Consensus LogP
1.18
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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