IMPPAT Phytochemical information: 
1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene

1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene
Summary

SMILES: FC(COc1c(C)cc(cc1C)C)(F)F
InChI: InChI=1S/C11H13F3O/c1-7-4-8(2)10(9(3)5-7)15-6-11(12,13)14/h4-5H,6H2,1-3H3
InChIKey: DMBAUNKDOCWBDA-UHFFFAOYSA-N
DeepSMILES: FCCOccC)cccc6C)))C)))))))F)F
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CF; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenol ethers
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
1,3,5-trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene
External chemical identifiers:
CID:CID_585537
Chemical structure download


1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 218.22
Log P RDKit 3.55
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.45
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.73712


1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.72
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No