Electrostatic potential surface for M013
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 CH2F-CF3
Molecular Formula C2H2F4
Chemical Group Alkane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M013
CAS Number 811-97-2
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 12577
PubChem (External Link) 13129
Chemicalize.org (External Link) CAS No 811-97-2
SMILES String C(F)(CF)(F)F
Molecular Weight (g.mol-1) 102.031
In Vivo Activity Data
Immobility: MAC Rat (atm)0.56 ± 0.06 (n=6)Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.23 ± 0.004 (n=4)Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Olive Oil / Gas Partition Coeff. at 37°C3.02 ± 0.02 (n=4)Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Octanol / Gas Partition Coeff. at 37°C3.27
Blood / Gas Partition Coeff. at 37°C0.56 ± 0.06
Vapour Pressure at 20°C (atm)9.85Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Calculated Molecular Properties
van der Waals Volume 64 Å3 
van der Waals Surface Area 100 Å2 
Solvent Accessible Volume 278 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 219 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