![CAS 104774-93-8 3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104774-93-8.gif)
CAS RN: 104774-93-8
3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride
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.20260126 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS104774-93-8
- Purity/Analytical Methods: >99.0%
104774-93-8 / 3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride | 3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride | SCHEMBL12520854
Basic Information
CAS
104774-93-8
Multi CAS
No
Molecular Formula
C10H13ClF3N
Molecular Weight
239.660000
Exact Mass
239.068862
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CCCN.Cl
InChI
InChI=1S/C10H12F3N.ClH/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;/h1,3,5,7H,2,4,6,14H2;1H
InChIKey
NILRPDXPEDEDEI-UHFFFAOYSA-N
Synonyms
3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride
3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SCHEMBL12520854
NILRPDXPEDEDEI-UHFFFAOYSA-N
MFCD16547683
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.07
TPSA
26.02
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
3.02
Consensus LogP
2.9
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-2.04
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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