CAS RN: 1776114-17-0
1-benzyl-4,4-difluoropyrrolidin-3-ol
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1776114-17-0
- Purity/Analytical Methods: >99.0%
1776114-17-0 / 1-benzyl-4,4-difluoropyrrolidin-3-ol
Basic Information
CAS
1776114-17-0
Multi CAS
No
Molecular Formula
C11H13F2NO
Molecular Weight
213.220000
Exact Mass
213.096520
SMILES
C1C(C(CN1CC2=CC=CC=C2)(F)F)O
InChI
InChI=1S/C11H13F2NO/c12-11(13)8-14(7-10(11)15)6-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2
InChIKey
SBGAZJGIHIWTSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.67
TPSA
23.47
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 1777796-37-8 2-((2S,3S)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
2-((2S,3S)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine
- CAS RN: 1777796-37-8
- Product Code: SSC-077705
-
ZINC03129319
- CAS RN: 1777807-64-3
- Product Code: starshine_CAS1777807-64-3
- Purity/Analytical method: >99.0%
-
(1S)-1-(3,4-DIMETHYLPHENYL)PROPYLAMINE HYDROCHLORIDE
- CAS RN: 1777812-71-1
- Product Code: starshine_CAS1777812-71-1
- Purity/Analytical method: >99.0%
-
(2S)-2-ethyl-1-methylpiperazine dihydrochloride
- CAS RN: 1777812-91-5
- Product Code: starshine_CAS1777812-91-5
- Purity/Analytical method: >99.0%
-
ethyl (1S,2S,3S,4R)-3-(((benzyloxy)carbonyl)amino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
- CAS RN: 1777814-30-8
- Product Code: SSC-077706
-
(2R)-2-ethyl-1-methylpiperazine dihydrochloride
- CAS RN: 1777817-32-9
- Product Code: starshine_CAS1777817-32-9
- Purity/Analytical method: >99.0%
![CAS 1777796-37-8 2-((2S,3S)-3-(tert-butyl)-4-methoxy-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1777796-37-8.gif)
![CAS 1777814-30-8 ethyl (1S,2S,3S,4R)-3-(((benzyloxy)carbonyl)amino)bicyclo[2.2.2]oct-5-ene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1777814-30-8.gif)
