Electrostatic potential surface for M125
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 C(CH3)(CF3)2OH
Molecular Formula C4H4F6O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure No
molfield.org ID M125
CAS Number 1515-14-6
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 66567
PubChem (External Link) 73936
Chemicalize.org (External Link) CAS No 1515-14-6
SMILES String C(C(F)(F)F)(O)(C)C(F)(F)F
Molecular Weight (g.mol-1) 182.065
In Vivo Activity Data
Immobility: MAC Rat (atm)0.00023 ± 0.000023 (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°C46.7 ± 3.9 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Olive Oil / Gas Partition Coeff. at 37°C588 ± 20 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Octanol / Gas Partition Coeff. at 37°C3920 ± 130 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Vapour Pressure at 20°C (atm)0.146Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Calculated Molecular Properties
van der Waals Volume 114 Å3 
van der Waals Surface Area 160 Å2 
Solvent Accessible Volume 419 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 286 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