CAS RN: 167306-96-9
4-(TRANS-4-PENTYLCYCLOHEXYL)-1-FLUOROBENZENE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS167306-96-9
- Purity/Analytical Methods: >99.0%
167306-96-9 / 2,6-difluoro-4-(4-propylcyclohexyl)benzonitrile
Basic Information
CAS
167306-96-9
Multi CAS
No
Molecular Formula
C16H19F2N
Molecular Weight
263.320000
Exact Mass
263.148556
SMILES
CCCC1CCC(CC1)C2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C16H19F2N/c1-2-3-11-4-6-12(7-5-11)13-8-15(17)14(10-19)16(18)9-13/h8-9,11-12H,2-7H2,1H3
InChIKey
KTBIKJACWUFHMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
70.68
TPSA
23.79
LogP / Solubility
WLOGP
4.91
MLOGP
4.33
XLogP3
5.7
Consensus LogP
4.98
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.84
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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