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CAS 186834-97-9 2,4-DIAMINO-6-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,5-TRIAZINE molecular structure lightbox
CAS RN: 186834-97-9

2,4-DIAMINO-6-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,5-TRIAZINE

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  • Product code: starshine_CAS186834-97-9
  • Purity/Analytical Methods: >99.0%
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186834-97-9 / 6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

Standard CAS: 186834-97-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
186834-97-9
Multi CAS
No
Molecular Formula
C10H8F3N5
Molecular Weight
255.200000
Exact Mass
255.073180
SMILES
C1=CC(=CC=C1C2=NC(=NC(=N2)N)N)C(F)(F)F
InChI
InChI=1S/C10H8F3N5/c11-10(12,13)6-3-1-5(2-4-6)7-16-8(14)18-9(15)17-7/h1-4H,(H4,14,15,16,17,18)
InChIKey
BJDQOYKKFRUFII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.09
TPSA
90.71

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
2.4
Consensus LogP
1.88
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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