2-Chloro-4-fluorobenzotrifluoride

Introduction

CAS No. :	94444-58-3	MDL No. :	MFCD03412197
Formula :	C7H3ClF4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHHZGIHGBLCIJM-UHFFFAOYSA-N
M.W :	198.55	Pubchem ID :	23235863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.41
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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.05 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.121 mg/ml ; 0.000611 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.013 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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