CAS 137944-39-9 (1R,2R)-(+)-N,N’-DIMETHYL-1,2-BIS[3-(TRIFLUOROMETHYL)PHENYL!-1,2-ETHANE DIAMINE, 99 molecular structure

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CAS RN: 137944-39-9

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

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20260604	100mg	In stock	Shanghai	Inquiry
Batchno.20250519	100mg / 250mg / 1g	Confirm by inquiry	Shanghai	Inquiry
Batchno.20260303	1g	In stock	Shenzhen, Tianjin, Chengdu	Inquiry
Batchno.20260117	250mg	In stock	Shanghai, Shenzhen, Tianjin, Chengdu	Inquiry

Product code: starshine_CAS137944-39-9
Purity/Analytical Methods: >99.0%

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137944-39-9 / (1R,2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

Standard CAS: 137944-39-9 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

137944-39-9

Multi CAS

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-/m1/s1

InChIKey

SBGOGHODWUZHIY-HZPDHXFCSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.33

Rotatable bonds

H-bond acceptors

H-bond donors

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

P-gp substrate

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

Synthetic Accessibility

3.5

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

Product Availability

137944-39-9 / (1R,2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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