4-Trifluoromethylpiperidine

Introduction

CAS No. :	657-36-3	MDL No. :	MFCD00102068
Formula :	C6H10F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDRQUUWCJTYHCT-UHFFFAOYSA-N
M.W :	153.15	Pubchem ID :	136469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.75
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.64 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	4.67 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.68 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2734
Hazard Statements:	H302-H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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