Summary

IMPPAT Phytochemical identifier: IMPHY017355

Phytochemical name: 3-Fluorophenyl cyclohexanecarboxylate

Synonymous chemical names:
cyclohexanecarboxylic acid, 3-fluorophenyl ester

External chemical identifiers:
CID:53401233, ZINC:ZINC000066326794

---

Chemical structure information

SMILES:
O=C(C1CCCCC1)Oc1cccc(c1)F

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

InChIKey:
YDRJRZATXHNIOV-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCC6))))))Occcccc6)F

Functional groups:
cF, cOC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccccc1)C1CCCCC1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP-Likeness score: -1.244

---

Chemical structure download