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Chemistry
Organic Building Blocks
Benzene Compounds
(1r,4r)-4-phenyl-1,1'-bi(cyclohexane)
rel-(1R,1'r,4R,4'R)-4-ethyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane)
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Liquid Crystal (LC) Materials
(1r,4r)-4-phenyl-1,1'-bi(cyclohexane)

[ CAS No. 139215-80-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 139215-80-8
Chemical Structure| 139215-80-8
Structure of 139215-80-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 139215-80-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 139215-80-8 ]

Product Details of [ 139215-80-8 ]

CAS No. :139215-80-8 MDL No. :MFCD12911825
Formula : C20H27F3 Boiling Point : -
Linear Structure Formula :- InChI Key :DXFHMMVZUZLQFU-UHFFFAOYSA-N
M.W : 324.42 Pubchem ID :14984828
Synonyms :

Calculated chemistry of [ 139215-80-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.7
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.55
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.23
Log Po/w (XLOGP3) : 8.01
Log Po/w (WLOGP) : 7.85
Log Po/w (MLOGP) : 6.86
Log Po/w (SILICOS-IT) : 6.58
Consensus Log Po/w : 6.71

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.89
Solubility : 0.0000415 mg/ml ; 0.000000128 mol/l
Class : Poorly soluble
Log S (Ali) : -7.86
Solubility : 0.00000445 mg/ml ; 0.0000000137 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.42
Solubility : 0.000125 mg/ml ; 0.000000385 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.75

Safety of [ 139215-80-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P273-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501 UN#:N/A
Hazard Statements:H315-H319-H413 Packing Group:N/A
GHS Pictogram:

Tags: 139215-80-8 synthesis path| 139215-80-8 SDS| 139215-80-8 COA| 139215-80-8 purity| 139215-80-8 application| 139215-80-8 NMR| 139215-80-8 COA| 139215-80-8 structure

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Chemistry
Organic Building Blocks
Benzene Compounds
(1r,4r)-4-phenyl-1,1'-bi(cyclohexane)
Material Science
Electronic Materials
Liquid Crystal (LC) Materials
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