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Chemistry
Organic Building Blocks
Trifluoromethyls
(1r,4r)-4-phenyl-1,1'-bi(cyclohexane)
(trans,trans)-4-Ethyl-4'-(4-(trifluoromethoxy)phenyl)-1,1'-bi(cyclohexane)
Chemistry
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Trifluoromethyls
Aliphatic Cyclic Hydrocarbons Benzene Compounds Liquid Crystal (LC) Materials
(1r,4r)-4-phenyl-1,1'-bi(cyclohexane)

[ CAS No. 135734-59-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135734-59-7
Chemical Structure| 135734-59-7
Structure of 135734-59-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 135734-59-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 135734-59-7 ]

Product Details of [ 135734-59-7 ]

CAS No. :135734-59-7 MDL No. :MFCD09842837
Formula : C21H29F3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 354.45 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 135734-59-7 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.35
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.49
Log Po/w (XLOGP3) : 8.89
Log Po/w (WLOGP) : 8.34
Log Po/w (MLOGP) : 5.47
Log Po/w (SILICOS-IT) : 5.9
Consensus Log Po/w : 6.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.49
Solubility : 0.0000116 mg/ml ; 0.0000000327 mol/l
Class : Poorly soluble
Log S (Ali) : -8.97
Solubility : 0.00000038 mg/ml ; 0.0000000011 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.18
Solubility : 0.000232 mg/ml ; 0.000000653 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.61

Safety of [ 135734-59-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Tags: 135734-59-7 synthesis path| 135734-59-7 SDS| 135734-59-7 COA| 135734-59-7 purity| 135734-59-7 application| 135734-59-7 NMR| 135734-59-7 COA| 135734-59-7 structure

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(1r,4r)-4-phenyl-1,1'-bi(cyclohexane)
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