![CAS 1062531-33-2 1,2-Ethanediamine, 1,2-bis[3-(trifluoromethyl)phenyl]-, (1R,2R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1062531-33-2.gif)
CAS RN: 1062531-33-2
1,2-Ethanediamine, 1,2-bis[3-(trifluoromethyl)phenyl]-, (1R,2R)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260616 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1062531-33-2
- Purity/Analytical Methods: >99.0%
1062531-33-2 / 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
(1R,2R)-1,2-bis(3-(trifluoromethyl)phenyl)ethane-1,2-diamine | SCHEMBL15137235 | POCXSZQENPZZJP-UHFFFAOYSA-N
Basic Information
CAS
1062531-33-2
Multi CAS
Yes
Molecular Formula
C16H14F6N2
Molecular Weight
348.290000
Exact Mass
348.106117
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(C(C2=CC(=CC=C2)C(F)(F)F)N)N
InChI
InChI=1S/C16H14F6N2/c17-15(18,19)11-5-1-3-9(7-11)13(23)14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8,13-14H,23-24H2
InChIKey
POCXSZQENPZZJP-UHFFFAOYSA-N
Synonyms
(1R,2R)-1,2-bis(3-(trifluoromethyl)phenyl)ethane-1,2-diamine
SCHEMBL15137235
POCXSZQENPZZJP-UHFFFAOYSA-N
SY351434
1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.74
TPSA
52.04
LogP / Solubility
WLOGP
4.42
MLOGP
3.91
XLogP3
3.2
Consensus LogP
3.84
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.7
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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