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CAS 2138280-09-6 1-(2-bromoethyl)-4,4-difluoropiperidine hydrobromide molecular structure lightbox
CAS RN: 2138280-09-6

1-(2-bromoethyl)-4,4-difluoropiperidine hydrobromide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2138280-09-6
  • Purity/Analytical Methods: >99.0%
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2138280-09-6 / 1-(2-bromoethyl)-4,4-difluoropiperidine;hydrobromide

Standard CAS: 2138280-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2138280-09-6
Multi CAS
No
Molecular Formula
C7H13Br2F2N
Molecular Weight
308.990000
Exact Mass
308.936230
SMILES
C1CN(CCC1(F)F)CCBr.Br
InChI
InChI=1S/C7H12BrF2N.BrH/c8-3-6-11-4-1-7(9,10)2-5-11;/h1-6H2;1H
InChIKey
YHFVMEHBUXJHAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.74
TPSA
3.24

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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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