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CAS 131549-75-2 Ethanimidamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxy- molecular structure lightbox
CAS RN: 131549-75-2

Ethanimidamide, N-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxy-

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  • Product code: starshine_CAS131549-75-2
  • Purity/Analytical Methods: >99.0%
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131549-75-2 / N'-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyethanimidamide

Standard CAS: 131549-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131549-75-2
Multi CAS
No
Molecular Formula
C12H14ClF3N2O
Molecular Weight
294.700000
Exact Mass
294.074675
SMILES
CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N
InChI
InChI=1S/C12H14ClF3N2O/c1-2-5-19-7-11(17)18-10-4-3-8(13)6-9(10)12(14,15)16/h3-4,6H,2,5,7H2,1H3,(H2,17,18)
InChIKey
IUACFNXZIIQVDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.85
TPSA
47.61

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
3.3
Consensus LogP
3.47
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
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)
-1.84

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

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