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CAS 104147-32-2 3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)aniline molecular structure lightbox
CAS RN: 104147-32-2

3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)aniline

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Batchno.20250122 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104147-32-2
  • Purity/Analytical Methods: >99.0%
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104147-32-2 / 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)aniline

3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)aniline | DTXSID30420176 | EC 401-790-3

Standard CAS: 104147-32-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104147-32-2
Multi CAS
No
Molecular Formula
C8H5Cl2F4NO
Molecular Weight
278.030000
Exact Mass
276.968432
SMILES
C1=C(C=C(C(=C1Cl)OC(C(F)F)(F)F)Cl)N
InChI
InChI=1S/C8H5Cl2F4NO/c9-4-1-3(15)2-5(10)6(4)16-8(13,14)7(11)12/h1-2,7H,15H2
InChIKey
JIPDPVQPKLVDIU-UHFFFAOYSA-N
Synonyms
3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)aniline DTXSID30420176 EC 401-790-3 2,6-dichloro-4-amino-(1,1,2,2-tetrafluoroethoxy)benzene RefChem:445406

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.45
TPSA
35.25

LogP / Solubility

WLOGP
3.81
MLOGP
3.36
XLogP3
4.1
Consensus LogP
3.76
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-1.71

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 Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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