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CAS 219478-19-0 N1-[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]-1,2-ETHANEDIAMINE molecular structure lightbox
CAS RN: 219478-19-0

N1-[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]-1,2-ETHANEDIAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINN927207
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219478-19-0 / N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

Standard CAS: 219478-19-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219478-19-0
Multi CAS
No
Molecular Formula
C8H9ClF3N3
Molecular Weight
239.620000
Exact Mass
239.043710
SMILES
C1=C(C=NC(=C1Cl)NCCN)C(F)(F)F
InChI
InChI=1S/C8H9ClF3N3/c9-6-3-5(8(10,11)12)4-15-7(6)14-2-1-13/h3-4H,1-2,13H2,(H,14,15)
InChIKey
QNCJTOXEHSOJAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.79
TPSA
50.94

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.7
Consensus LogP
1.9
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

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

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