1-(Benzyloxy)-2,4-difluorobenzene
PubChem CID: 561269
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| Compound Synonyms | 1-(Benzyloxy)-2,4-difluorobenzene, 152434-86-1, benzyl 2,4-difluorophenyl ether, 1-Benzyloxy-2,4-difluoro-benzene, 2,4-difluoro-1-phenylmethoxybenzene, 2,4-Difluorobenzene, 1-benzyloxy-, MFCD12198257, SCHEMBL412514, AKOS017187542, 1-(Benzyloxy)-2,4-difluorobenzene #, DB-362949, CS-0195346, E90712, AN-584/43417514 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | Fcccccc6)F))OCcccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCC(COC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-difluoro-1-phenylmethoxybenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10F2O |
| Scaffold Graph Node Bond Level | c1ccc(COc2ccccc2)cc1 |
| Inchi Key | SUJMBSRZMAZPOY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,4-difluorobenzene 1-benzyloxy |
| Esol Class | Soluble |
| Functional Groups | cF, cOC |
| Compound Name | 1-(Benzyloxy)-2,4-difluorobenzene |
| Exact Mass | 220.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.07 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | C1=CC=C(C=C1)COC2=C(C=C(C=C2)F)F |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616