1,3-Difluoro-2-(trifluoromethoxy)benzene

Introduction

CAS No. :	153338-23-9	MDL No. :	MFCD11226643
Formula :	C7H3F5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CETQITNIBDFSTM-UHFFFAOYSA-N
M.W :	198.09	Pubchem ID :	19602036
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.04
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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0871 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.134 mg/ml ; 0.000677 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0513 mg/ml ; 0.000259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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