2-Chloro-4-(trifluoromethoxy)aniline

Introduction

CAS No. :	69695-61-0	MDL No. :	MFCD01631704
Formula :	C7H5ClF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMLWONHDNGICOH-UHFFFAOYSA-N
M.W :	211.57	Pubchem ID :	2734084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.54
TPSA :	35.25 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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0609 mg/ml ; 0.000288 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0278 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.109 mg/ml ; 0.000515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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