![CAS 2108549-79-5 3-(difluoromethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2108549-79-5.png)
CAS RN: 2108549-79-5
3-(difluoromethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride
- Product code: SSC-100529
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2108549-79-5 / 3-(difluoromethyl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
Basic Information
CAS
2108549-79-5
Multi CAS
No
Molecular Formula
C6H10ClF2N
Molecular Weight
169.600000
Exact Mass
169.046983
SMILES
C1C2(CC1(C2)N)C(F)F.Cl
InChI
InChI=1S/C6H9F2N.ClH/c7-4(8)5-1-6(9,2-5)3-5;/h4H,1-3,9H2;1H
InChIKey
CMYGFIYAFBJHER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.45
TPSA
26.02
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
1.55
Consensus LogP
1.49
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 2108633-67-4 3-(fluoromethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2108633-67-4.png)
![CAS 2108646-79-1 bicyclo[1.1.1]pentan-1-ylmethanamine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2108646-79-1.png)
