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CAS 1401839-25-5 BenzeneMethanaMine, 2,4-difluoro-3-phenoxy- molecular structure lightbox
CAS RN: 1401839-25-5

BenzeneMethanaMine, 2,4-difluoro-3-phenoxy-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1401839-25-5
  • Purity/Analytical Methods: >99.0%
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1401839-25-5 / (2,4-difluoro-3-phenoxyphenyl)methanamine

Standard CAS: 1401839-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401839-25-5
Multi CAS
No
Molecular Formula
C13H11F2NO
Molecular Weight
235.230000
Exact Mass
235.080870
SMILES
C1=CC=C(C=C1)OC2=C(C=CC(=C2F)CN)F
InChI
InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2
InChIKey
OPHNCLQYKIKHON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.77
TPSA
35.25

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
2.5
Consensus LogP
2.85
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

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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