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CAS 87617-29-6 2-AMINO-5-ISOPROPYLBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 87617-29-6

2-AMINO-5-ISOPROPYLBENZOTRIFLUORIDE

  • Product code: SSC-197776
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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: ≥97%
  • 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 87617-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

87617-29-6 / 4-propan-2-yl-2-(trifluoromethyl)aniline

Standard CAS: 87617-29-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87617-29-6
Multi CAS
Yes
Molecular Formula
C10F3H12N
Molecular Weight
203.200000
Exact Mass
203.092184
InChI
InChI=1S/C10H12F3N/c1-6(2)7-3-4-9(14)8(5-7)10(11,12)13/h3-6H,14H2,1-2H3
InChIKey
ZFHAHXSEZUPPNM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.95
TPSA
26.02

LogP / Solubility

WLOGP
3.41
MLOGP
3
XLogP3
3.3
Consensus LogP
3.24
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-1.54

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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