Electrostatic potential surface for M164
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
Surface View:   On  Off
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-CHBrF
Molecular Formula C2HBrF4
Chemical Group Alkane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M164
CAS Number 124-72-1
ChEMBL (External Link) CHEMBL143941
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 29040
PubChem (External Link) 31300
Chemicalize.org (External Link) CAS No 124-72-1
SMILES String C(C(F)(F)F)(Br)F
Molecular Weight (g.mol-1) 180.927
In Vivo Activity Data
Immobility: MAC Rat (atm)0.057 ± 0.006 (n=16)DiFazio CA, Brown RE, Ball CG, et al. Anesthesiology 1972; 36: 57-63
Physical Properties
Olive Oil / Gas Partition Coeff. at 37°C29 ± 0.8 (n=8)Edelist G, Singer MM, Eger EI II. Anesthesiology 1964; 25:223-5
Blood / Gas Partition Coeff. at 37°C0.6 ± 0.05 (n=7)Edelist G, Singer MM, Eger EI II. Anesthesiology 1964; 25:223-5
Water / Gas Partition Coeff. at 37°C0.32 ± 0.03 (n=13)Edelist G, Singer MM, Eger EI II. Anesthesiology 1964; 25:223-5
Calculated Molecular Properties
van der Waals Volume 82 Å3 
van der Waals Surface Area 118 Å2 
Solvent Accessible Volume 332 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 246 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