3-Fluorophenyl cyclohexanecarboxylate
PubChem CID: 53401233
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| Compound Synonyms | 78322-89-1, 3-Fluorophenyl cyclohexanecarboxylate, Cyclohexanecarboxylic acid, 3-fluorophenyl ester, CYCLOHEXANECARBOXYLIC ACID 3-FLUOROPHENYL ESTER, DTXSID40694866, DTXCID80645615, YDRJRZATXHNIOV-UHFFFAOYSA-N, DB-297121 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=CCCCCCC6))))))Occcccc6)F |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-fluorophenyl) cyclohexanecarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15FO2 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1)C1CCCCC1 |
| Inchi Key | YDRJRZATXHNIOV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cyclohexanecarboxylic acid, 3-fluorophenyl ester |
| Esol Class | Soluble |
| Functional Groups | cF, cOC(C)=O |
| Compound Name | 3-Fluorophenyl cyclohexanecarboxylate |
| Exact Mass | 222.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.25 |
| 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/C13H15FO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2 |
| Smiles | C1CCC(CC1)C(=O)OC2=CC(=CC=C2)F |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1308276