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CAS 201593-90-0 3,5-Bis(trifluoromethyl)-2-chloroaniline molecular structure lightbox
CAS RN: 201593-90-0

3,5-Bis(trifluoromethyl)-2-chloroaniline

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  • Product code: ICTB2777
  • Purity/Analytical Methods: >98.0%(GC)
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201593-90-0 / 2-chloro-3,5-bis(trifluoromethyl)aniline

Standard CAS: 201593-90-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201593-90-0
Multi CAS
No
Molecular Formula
C8H4ClF6N
Molecular Weight
263.570000
Exact Mass
262.993646
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Cl)N)C(F)(F)F
InChI
InChI=1S/C8H4ClF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
InChIKey
JKUFETFGEJPHEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.87
TPSA
26.02

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
3.6
Consensus LogP
3.68
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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