![CAS 1037800-48-8 (1S)-4,4′,6,6′-tetrakis(trifluoromethyl)-[1,1′-Biphenyl]-2,2′-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1037800-48-8.gif)
CAS RN: 1037800-48-8
(1S)-4,4′,6,6′-tetrakis(trifluoromethyl)-[1,1′-Biphenyl]-2,2′-diamine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260319 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1037800-48-8
- Purity/Analytical Methods: >99.0%
1037800-48-8 / 2-[2-amino-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)aniline
(R)-4,4',6,6'-Tetrakis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diamine | (S)-4,4',6,6'-Tetrakis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diamine | 4,4',6,6'-Tetrakis(trifluoromethyl)biphenyl-2,2'-diamine
Basic Information
CAS
1037800-48-8
Multi CAS
Yes
Molecular Formula
C16H8F12N2
Molecular Weight
456.230000
Exact Mass
456.049586
SMILES
C1=C(C=C(C(=C1C(F)(F)F)C2=C(C=C(C=C2N)C(F)(F)F)C(F)(F)F)N)C(F)(F)F
InChI
InChI=1S/C16H8F12N2/c17-13(18,19)5-1-7(15(23,24)25)11(9(29)3-5)12-8(16(26,27)28)2-6(4-10(12)30)14(20,21)22/h1-4H,29-30H2
InChIKey
JIEDEAIODWKRSB-UHFFFAOYSA-N
Synonyms
(R)-4,4',6,6'-Tetrakis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diamine
(S)-4,4',6,6'-Tetrakis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diamine
4,4',6,6'-Tetrakis(trifluoromethyl)biphenyl-2,2'-diamine
2-[2-amino-4,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)aniline
(1S)-4,4',6,6'-tetrakis(trifluoromethyl)-[1,1'-Biphenyl]-2,2'-diamine
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.71
TPSA
52.04
LogP / Solubility
WLOGP
6.59
MLOGP
5.83
XLogP3
5.7
Consensus LogP
6.04
Log S (ESOL)
-7.05
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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