1-Fluoro-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	352-67-0	MDL No. :	MFCD00040835
Formula :	C7H4F4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JULMJGDXANEQDP-UHFFFAOYSA-N
M.W :	180.10	Pubchem ID :	67698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.08
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.075 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0812 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.0898 mg/ml ; 0.000499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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