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CAS 2102412-76-8 bis(trifluoroacetic acid) molecular structure lightbox
CAS RN: 2102412-76-8

bis(trifluoroacetic acid)

  • Product code: SSC-100052
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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: 1g
  • 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 2102412-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2102412-76-8 / 1-(2,2-difluoroethyl)azetidin-3-amine;bis(2,2,2-trifluoroacetic acid)

Standard CAS: 2102412-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2102412-76-8
Multi CAS
No
Molecular Formula
C9H12F8N2O4
Molecular Weight
364.190000
Exact Mass
364.066932
SMILES
C1C(CN1CC(F)F)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C5H10F2N2.2C2HF3O2/c6-5(7)3-9-1-4(8)2-9;2*3-2(4,5)1(6)7/h4-5H,1-3,8H2;2*(H,6,7)
InChIKey
QABCMBMGPNRWRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
57.8
TPSA
103.86

LogP / Solubility

WLOGP
1.16
MLOGP
1.04
XLogP3
1.16
Consensus LogP
1.12
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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