Electrostatic potential surface for M031
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-CHF-CF3
Molecular Formula C3HF7
Chemical Group Alkane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M031
CAS Number 431-89-80
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 61257
PubChem (External Link) 67940
Chemicalize.org (External Link) CAS No 431-89-80
SMILES String C(F)(C(F)(F)F)C(F)(F)F
Molecular Weight (g.mol-1) 170.029
SynonymsApaflurane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.95 ± 0.1 (n=5)Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0215 ± 0.0005 (n=4)Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Olive Oil / Gas Partition Coeff. at 37°C2.77 ± 0.14 (n=4)Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Octanol / Gas Partition Coeff. at 37°C4.96
Vapour Pressure at 20°C (atm)5.78Eger EI II, Liu J, Koblin DD, et al. Anesth Analg 1994;79:245-51
Calculated Molecular Properties
van der Waals Volume 99 Å3 
van der Waals Surface Area 137 Å2 
Solvent Accessible Volume 366 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 266 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