IMPPAT Phytochemical information: 
1-(Benzyloxy)-2,4-difluorobenzene

1-(Benzyloxy)-2,4-difluorobenzene
Summary

SMILES: Fc1ccc(c(c1)F)OCc1ccccc1
InChI: InChI=1S/C13H10F2O/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey: SUJMBSRZMAZPOY-UHFFFAOYSA-N
DeepSMILES: Fcccccc6)F))OCcccccc6
Scaffold Graph/Node/Bond level: c1ccc(COc2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(COC2CCCCC2)CC1
Scaffold Graph level: C1CCC(CCC2CCCCC2)CC1
Functional groups: cF; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenol ethers
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
2,4-difluorobenzene 1-benzyloxy
External chemical identifiers:
CID:CID_561269; ZINC:ZINC000036719661; SureChEMBL:SCHEMBL412514; MolPort-009-014-630
Chemical structure download


1-(Benzyloxy)-2,4-difluorobenzene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.22
Log P RDKit 3.54
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 13
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 3
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 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
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 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2


1-(Benzyloxy)-2,4-difluorobenzene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.77


1-(Benzyloxy)-2,4-difluorobenzene
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 -5.09
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No