1,3-Bis(trifluoromethyl)benzene

Introduction

CAS No. :	402-31-3	MDL No. :	MFCD00000392
Formula :	C8H4F6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJBBXFLOLUTGCW-UHFFFAOYSA-N
M.W :	214.11	Pubchem ID :	223106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.45
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	6.03
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0367 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0638 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0142 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P273-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P391-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335-H411	Packing Group:	Ⅱ
GHS Pictogram:

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