Electrostatic potential surface for M070
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
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Surface view shows the electrostatic potential of the conformer mapped onto the solvent excluded surface, based on a probe of radius 1.4Å. Regions of negative potential are shown in red, positive in blue.
 
Structure Details
Structural Formula ααα-trifluorotoluene
Molecular Formula C7H5F3
Chemical Group Aromatic
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M070
CAS Number 98-08-8
ChEMBL (External Link) CHEMBL15897
ChEBI (External Link) CHEBI:36810
Drug Bank (External Link) -
ChemSpider (External Link) 7090
PubChem (External Link) 7368
Chemicalize.org (External Link) CAS No 98-08-8
SMILES String c1(ccccc1)C(F)(F)F
Molecular Weight (g.mol-1) 146.11
SynonymsBenzotrifluoride
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0083Sewell JC, Raines DE, Eger EI II, et al. Anesth Analg 2009;108:168-75
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.424 ± 0.029 (n=4)
Olive Oil / Gas Partition Coeff. at 37°C715 ± 85.2 (n=4)
Calculated Molecular Properties
van der Waals Volume 119 Å3 
van der Waals Surface Area 151 Å2 
Solvent Accessible Volume 420 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 301 Å2(based on a 1.4Å probe)
All values are mean ± SD, except data labelled with † which are mean ± SEM. Use of this web site assumes acceptance of our Copyright & Licence conditions.
Database Version: 1.09.9     Last Updated: 21st February 2014