CAS RN: 1550-09-0
1-Chloro-6-fluorohexane
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1550-09-0
- Purity/Analytical Methods: >99.0%
1550-09-0 / 1-chloro-6-fluorohexane
Basic Information
CAS
1550-09-0
Multi CAS
No
Molecular Formula
C6H12ClF
Molecular Weight
138.610000
Exact Mass
138.061156
SMILES
C(CCCCl)CCF
InChI
InChI=1S/C6H12ClF/c7-5-3-1-2-4-6-8/h1-6H2
InChIKey
NASMVDMHYMZBIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
35.16
TPSA
0.0000
LogP / Solubility
WLOGP
2.76
MLOGP
2.42
XLogP3
2.6
Consensus LogP
2.59
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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