Electrostatic potential surface for M127
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 CF3-C•HF-CF2-CH2OH
Molecular Formula C4H4F6O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure Yes :    shown
molfield.org ID M127
CAS Number 382-31-0
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 465239
PubChem (External Link) 533990
Chemicalize.org (External Link) CAS No 382-31-0
SMILES String C(C(C(CO)(F)F)F)(F)(F)F
Molecular Weight (g.mol-1) 182.065
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0000445 ± 0.0000018 (n=13)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Physical Properties
Saline / Gas Partition Coeff. at 37°C816 ± 42 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Olive Oil / Gas Partition Coeff. at 37°C3730 ± 300 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Octanol / Gas Partition Coeff. at 37°C37800 ± 4900 (n=4)Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Vapour Pressure at 20°C (atm)0.01Eger EI II, Ionescu P, Laster MJ, et al. Anesth Analg 1999;88:867-76
Calculated Molecular Properties
van der Waals Volume 121 Å3 
van der Waals Surface Area 162 Å2 
Solvent Accessible Volume 428 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 295 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