2-Chloro-4-(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	82096-91-1	MDL No. :	MFCD04112538
Formula :	C8H4ClF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMMPHWVSJASKAC-UHFFFAOYSA-N
M.W :	208.57	Pubchem ID :	13076144
Synonyms :		Chemical Name :	2-Chloro-4-(trifluoromethyl)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.84
TPSA :	17.07 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.141 mg/ml ; 0.000677 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.251 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0291 mg/ml ; 0.00014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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