1,2,3-Trifluoro-5-(trifluoromethyl)benzene

Introduction

CAS No. :	80172-04-9	MDL No. :	MFCD00153280
Formula :	C7H2F6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIMUDCCCIFLMQO-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	2777014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.32
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.0968 mg/ml ; 0.000484 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.333 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.015 mg/ml ; 0.0000748 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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