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CAS 1273673-31-6 7-BROMO-5-(TRIFLUOROMETHYL)-2,3,4-TRI HYDRONAPHTHALEN-1-ONE molecular structure lightbox
CAS RN: 1273673-31-6

7-BROMO-5-(TRIFLUOROMETHYL)-2,3,4-TRI HYDRONAPHTHALEN-1-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1273673-31-6
  • Purity/Analytical Methods: >99.0%
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1273673-31-6 / 7-bromo-5-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-one

Standard CAS: 1273673-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1273673-31-6
Multi CAS
No
Molecular Formula
C11H8BrF3O
Molecular Weight
293.080000
Exact Mass
291.971060
SMILES
C1CC2=C(C=C(C=C2C(F)(F)F)Br)C(=O)C1
InChI
InChI=1S/C11H8BrF3O/c12-6-4-8-7(2-1-3-10(8)16)9(5-6)11(13,14)15/h4-5H,1-3H2
InChIKey
JPGOZFCNWAHTLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
56.41
TPSA
17.07

LogP / Solubility

WLOGP
3.99
MLOGP
3.52
XLogP3
3.6
Consensus LogP
3.7
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
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)
-1.68

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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