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CAS 235106-09-9 3-FLUORO-4-(TRIFLUOROMETHYL)BENZYLAMINE molecular structure lightbox
CAS RN: 235106-09-9

3-FLUORO-4-(TRIFLUOROMETHYL)BENZYLAMINE

  • Product code: SSC-113713
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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: 5g
  • 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 235106-09-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

235106-09-9 / [3-fluoro-4-(trifluoromethyl)phenyl]methanamine

Standard CAS: 235106-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
235106-09-9
Multi CAS
No
Molecular Formula
C8H7F4N
Molecular Weight
193.140000
Exact Mass
193.051462
SMILES
C1=CC(=C(C=C1CN)F)C(F)(F)F
InChI
InChI=1S/C8H7F4N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H,4,13H2
InChIKey
XYWYEOHNURYGGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.29
TPSA
26.02

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.26

Drug-likeness / Medicinal Chemistry

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

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