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CAS 1355338-16-7 2-(4-aMino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol molecular structure lightbox
CAS RN: 1355338-16-7

2-(4-aMino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

  • Product code: SSC-044063
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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 1355338-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1355338-16-7 / 2-(4-amino-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Standard CAS: 1355338-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1355338-16-7
Multi CAS
No
Molecular Formula
C9H6F7NO
Molecular Weight
277.140000
Exact Mass
277.033761
SMILES
C1=CC(=C(C=C1C(C(F)(F)F)(C(F)(F)F)O)F)N
InChI
InChI=1S/C9H6F7NO/c10-5-3-4(1-2-6(5)17)7(18,8(11,12)13)9(14,15)16/h1-3,18H,17H2
InChIKey
BRZMDESUDCYGTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.82
TPSA
46.25

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

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