Electrostatic potential surface for M121
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 CH3-C•HOH-CF3
Molecular Formula C3H5F3O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure Yes :    shown
molfield.org ID M121
CAS Number 374-01-6
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 9391
PubChem (External Link) 9774
Chemicalize.org (External Link) CAS No 374-01-6
SMILES String C(C(C)O)(F)(F)F
Molecular Weight (g.mol-1) 114.067
In Vivo Activity Data
Immobility: MAC Rat (atm)0.000527 ± 0.000054 (n=16)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Physical Properties
Saline / Gas Partition Coeff. at 37°C328 ± 9 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Olive Oil / Gas Partition Coeff. at 37°C328 ± 8 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Octanol / Gas Partition Coeff. at 37°C2080 ± 160 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Vapour Pressure at 20°C (atm)0.06Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Calculated Molecular Properties
van der Waals Volume 87 Å3 
van der Waals Surface Area 126 Å2 
Solvent Accessible Volume 338 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 250 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