2,2,2-Trifluoro-N-phenylacetimidoyl chloride

Introduction

CAS No. :	61881-19-4	MDL No. :	MFCD11042687
Formula :	C8H5ClF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKKALSJSKAHGTL-UHFFFAOYSA-N
M.W :	207.58	Pubchem ID :	10058869
Synonyms :		Chemical Name :	2,2,2-Trifluoro-N-phenylacetimidoyl chloride

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 :	45.45
TPSA :	12.36 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.54
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) :	-2.97
Solubility :	0.22 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.643 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0208 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2924
Hazard Statements:	H226-H314	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