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CAS 2098065-08-6 Bicyclo[4.1.0]heptane-1-ethanamine, 7,7-difluoro- molecular structure lightbox
CAS RN: 2098065-08-6

Bicyclo[4.1.0]heptane-1-ethanamine, 7,7-difluoro-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2098065-08-6
  • Purity/Analytical Methods: >99.0%
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2098065-08-6 / 2-(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)ethanamine

Standard CAS: 2098065-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098065-08-6
Multi CAS
No
Molecular Formula
C9H15F2N
Molecular Weight
175.220000
Exact Mass
175.117256
SMILES
C1CCC2(C(C1)C2(F)F)CCN
InChI
InChI=1S/C9H15F2N/c10-9(11)7-3-1-2-4-8(7,9)5-6-12/h7H,1-6,12H2
InChIKey
RKGGQZWPERDUIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.01
TPSA
26.02

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2
Consensus LogP
2.02
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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