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CAS 1630906-83-0 trifluoroacetic acid molecular structure lightbox
CAS RN: 1630906-83-0

trifluoroacetic acid

  • Product code: SSC-070762
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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 1630906-83-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1630906-83-0 / 3-prop-2-enylazetidine;2,2,2-trifluoroacetic acid

Standard CAS: 1630906-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1630906-83-0
Multi CAS
No
Molecular Formula
C8H12F3NO2
Molecular Weight
211.180000
Exact Mass
211.082013
SMILES
C=CCC1CNC1.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C6H11N.C2HF3O2/c1-2-3-6-4-7-5-6;3-2(4,5)1(6)7/h2,6-7H,1,3-5H2;(H,6,7)
InChIKey
VQWLDBPVYSBGKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.86
TPSA
49.33

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.42
Consensus LogP
1.36
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

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

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