o-Tolualdehyde O-pentafluorophenylmethyl-oxime
PubChem CID: 91727711
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| Compound Synonyms | MYDMRZQQVOVPCP-AERZKKPOSA-N, o-Tolualdehyde O-2,3,4,5,6-PFBHA-oxime, o-Tolualdehyde O-pentafluorophenylmethyl-oxime |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Deep Smiles | Ccccccc6/C=N/OCccF)cF)ccc6F))F))F |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CNOCC2CCCCC2)CC1 |
| Classyfire Subclass | Halobenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2-methylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H10F5NO |
| Scaffold Graph Node Bond Level | C(=NOCc1ccccc1)c1ccccc1 |
| Inchi Key | MYDMRZQQVOVPCP-AERZKKPOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | o-tolualdehyde, o-tolualdehydea |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=N/OC, cF |
| Compound Name | o-Tolualdehyde O-pentafluorophenylmethyl-oxime |
| Exact Mass | 315.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.068 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 315.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10F5NO/c1-8-4-2-3-5-9(8)6-21-22-7-10-11(16)13(18)15(20)14(19)12(10)17/h2-6H,7H2,1H3/b21-6+ |
| Smiles | CC1=CC=CC=C1/C=N/OCC2=C(C(=C(C(=C2F)F)F)F)F |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 3. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095