2-Fluoro-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	69045-82-5	MDL No. :	MFCD07437945
Formula :	C6H3F4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUODQIKUTGWMPT-UHFFFAOYSA-N
M.W :	165.09	Pubchem ID :	5463754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.2
TPSA :	12.89 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.446 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.39 mg/ml ; 0.00844 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.109 mg/ml ; 0.000658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	3
Precautionary Statements:	P273-P280	UN#:	1993
Hazard Statements:	H225-H317-H412	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine