3-(Trifluoromethyl)benzaldehyde

Introduction

CAS No. :	454-89-7	MDL No. :	MFCD00003373
Formula :	C8H5F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMTUHPSKJJYGML-UHFFFAOYSA-N
M.W :	174.12	Pubchem ID :	67990
Synonyms :		Chemical Name :	3-(Trifluoromethyl)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	12
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 :	36.83
TPSA :	17.07 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.337 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.586 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.103 mg/ml ; 0.000592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
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