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CAS 234096-29-8 3-BROMO-3,3-DIFLUOROPROPYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 234096-29-8

3-BROMO-3,3-DIFLUOROPROPYLAMINE HYDROCHLORIDE

  • Product code: SSC-113160
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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: 0.25g
  • Available purity: ≥95%
  • 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 234096-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

234096-29-8 / (3-bromo-3,3-difluoropropyl)azanium chloride

Standard CAS: 234096-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234096-29-8
Multi CAS
No
Molecular Formula
C3H7BrClF2N
Molecular Weight
210.450000
Exact Mass
208.941850
SMILES
C(C[NH3+])C(F)(F)Br.[Cl-]
InChI
InChI=1S/C3H6BrF2N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
InChIKey
NMIMZKDLACSYMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
26.25
TPSA
27.64

LogP / Solubility

WLOGP
-2.39
MLOGP
-2.1
XLogP3
-2.39
Consensus LogP
-2.29
Log S (ESOL)
0.49
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.72
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-5.7

Drug-likeness / Medicinal Chemistry

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

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