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2-(4-(Trifluoromethyl)phenyl)propan-2-amine hydrochloride

2-(4-(Trifluoromethyl)phenyl)propan-2-amine hydrochloride

CAS No. :15996-89-1MDL No. :MFCD14708149Formula :C10H13ClF3NBoiling Point :-Linear Structure Formula :-InChI Key :OXXGEC

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CAS No. :15996-89-1 Brand :Qitai
Formula :C10H13ClF3N M.W :239.67

Introduction

CAS No. :15996-89-1 MDL No. :MFCD14708149
Formula : C10H13ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :OXXGECQGZOBRIM-UHFFFAOYSA-N
M.W : 239.67 Pubchem ID :75365872
Synonyms :

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.58
TPSA : 26.02 Ų

Pharmacokinetics

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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 4.75
Log Po/w (MLOGP) : 3.47
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0759 mg/ml ; 0.000317 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0937 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0423 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29
Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram: