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CAS 205873-26-3 (1S,2S)-(-)-N,N’-DIMETHYL-1,2-BIS[3-(TRIFLUOROMETHYL)PHENYL!-1,2-ETHANE DIAMINE, 99 molecular structure lightbox
CAS RN: 205873-26-3

(1S,2S)-(-)-N,N’-DIMETHYL-1,2-BIS[3-(TRIFLUOROMETHYL)PHENYL!-1,2-ETHANE DIAMINE, 99

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg Out of stock Inquiry
Batchno.20251023 1g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250809 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260605 5g Out of stock Inquiry
  • Product code: starshine_CAS205873-26-3
  • Purity/Analytical Methods: >99.0%
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205873-26-3 / (1S,2S)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

Standard CAS: 205873-26-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205873-26-3
Multi CAS
No
Molecular Formula
C18H18F6N2
Molecular Weight
376.300000
Exact Mass
376.137418
SMILES
CN[C@@H](C1=CC(=CC=C1)C(F)(F)F)[C@H](C2=CC(=CC=C2)C(F)(F)F)NC
InChI
InChI=1S/C18H18F6N2/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24/h3-10,15-16,25-26H,1-2H3/t15-,16-/m0/s1
InChIKey
SBGOGHODWUZHIY-HOTGVXAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
86.49
TPSA
24.06

LogP / Solubility

WLOGP
4.95
MLOGP
4.37
XLogP3
4.2
Consensus LogP
4.51
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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