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CAS 1095-78-9 2,2-Bis(4-aminophenyl)hexafluoropropane molecular structure lightbox
CAS RN: 1095-78-9

2,2-Bis(4-aminophenyl)hexafluoropropane

  • Product code: SSC-010888
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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: 25g
  • 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 1095-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

1095-78-9 / 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline

4,4'-(Hexafluoroisopropylidene)dianiline | Benzenamine, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- | Benzenamine, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-

Standard CAS: 1095-78-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1095-78-9
Multi CAS
Yes
Molecular Formula
C15H12F6N2
Molecular Weight
334.260000
Exact Mass
334.090467
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)N)(C(F)(F)F)C(F)(F)F)N
InChI
InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2
InChIKey
BEKFRNOZJSYWKZ-UHFFFAOYSA-N
Synonyms
4,4'-(Hexafluoroisopropylidene)dianiline Benzenamine, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- Benzenamine, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis- RefChem:506483 4,4'(2,2,2Trifluoro1(trifluoromethyl)ethylidene)bisbenzeneamine

Physical Properties

Physical Description
Light yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
74.6
TPSA
52.04

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.5
Consensus LogP
4.18
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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