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CAS 116325-74-7 2,2-Bis(3-amino-4-methylphenyl)hexafluoropropane molecular structure lightbox
CAS RN: 116325-74-7

2,2-Bis(3-amino-4-methylphenyl)hexafluoropropane

  • Product code: SSC-016393
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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 116325-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

116325-74-7 / 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

2,2-Bis(3-amino-4-methylphenyl)hexafluoropropane | RefChem:440828 | 620-815-0

Standard CAS: 116325-74-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116325-74-7
Multi CAS
No
Molecular Formula
C17H16F6N2
Molecular Weight
362.310000
Exact Mass
362.121767
SMILES
CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)N)(C(F)(F)F)C(F)(F)F)N
InChI
InChI=1S/C17H16F6N2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h3-8H,24-25H2,1-2H3
InChIKey
HJSYPLCSZPEDCQ-UHFFFAOYSA-N
Synonyms
2,2-Bis(3-amino-4-methylphenyl)hexafluoropropane RefChem:440828 620-815-0 5,5'-(Perfluoropropane-2,2-diyl)bis(2-methylaniline) 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.07
TPSA
52.04

LogP / Solubility

WLOGP
4.88
MLOGP
4.31
XLogP3
5.2
Consensus LogP
4.8
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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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