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CAS 109416-61-7 1-benzyl-3-fluoropyrrolidin-3-yl)methanol molecular structure lightbox
CAS RN: 109416-61-7

1-benzyl-3-fluoropyrrolidin-3-yl)methanol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250610 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS109416-61-7
  • Purity/Analytical Methods: >99.0%
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109416-61-7 / (1-benzyl-3-fluoropyrrolidin-3-yl)methanol

1-benzyl-3-fluoropyrrolidin-3-yl)methanol | (1-benzyl-3-fluoropyrrolidin-3-yl)methanol | SCHEMBL2146090

Standard CAS: 109416-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109416-61-7
Multi CAS
No
Molecular Formula
C12H16FNO
Molecular Weight
209.260000
Exact Mass
209.121592
SMILES
C1CN(CC1(CO)F)CC2=CC=CC=C2
InChI
InChI=1S/C12H16FNO/c13-12(10-15)6-7-14(9-12)8-11-4-2-1-3-5-11/h1-5,15H,6-10H2
InChIKey
FPCRQLQBOSVYQA-UHFFFAOYSA-N
Synonyms
1-benzyl-3-fluoropyrrolidin-3-yl)methanol (1-benzyl-3-fluoropyrrolidin-3-yl)methanol SCHEMBL2146090 AKOS023783931 AS-85204

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.26
TPSA
23.47

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.4
Consensus LogP
1.46
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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