2-Chloro-1,3,5-trifluorobenzene

Introduction

CAS No. :	2106-40-3	MDL No. :	MFCD00012239
Formula :	C6H2ClF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNUHTJBTOGQIHV-UHFFFAOYSA-N
M.W :	166.53	Pubchem ID :	2736662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.33
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.129 mg/ml ; 0.000773 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.516 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0239 mg/ml ; 0.000144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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