3-Fluorobenzotrifluoride

Introduction

CAS No. :	401-80-9	MDL No. :	MFCD00000382
Formula :	C7H4F4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GBOWGKOVMBDPJF-UHFFFAOYSA-N
M.W :	164.10	Pubchem ID :	67867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.4
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.122 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.301 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0459 mg/ml ; 0.00028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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