cyclohexa-1,3-dien-1-yl 4-fluorobenzoate

C13H11FO2 — CID 166992748

IUPACcyclohexa-1,3-dien-1-yl 4-fluorobenzoate
SMILESO=C(OC1=CC=CCC1)c1ccc(F)cc1
InChIInChI=1S/C13H11FO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-2,4,6-9H,3,5H2
InChIKeyUIPPUKGZLOYABN-UHFFFAOYSA-N
MW218.23 g/mol
LogP3.22
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl 4-fluorobenzoate

cyclohexa-1,3-dien-1-yl 4-fluorobenzoate (PubChem CID 166992748) has the molecular formula C13H11FO2 and a molecular weight of 218.23 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl 4-fluorobenzoate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl 4-fluorobenzoate
PubChem CID166992748
Molecular FormulaC13H11FO2
Molecular Weight218.23 g/mol
Exact Mass218.07
IUPAC Namecyclohexa-1,3-dien-1-yl 4-fluorobenzoate
SMILESO=C(OC1=CC=CCC1)c1ccc(F)cc1
InChIInChI=1S/C13H11FO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-2,4,6-9H,3,5H2
InChIKeyUIPPUKGZLOYABN-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl 4-fluorobenzoate?
The IUPAC name of cyclohexa-1,3-dien-1-yl 4-fluorobenzoate (CID 166992748) is cyclohexa-1,3-dien-1-yl 4-fluorobenzoate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl 4-fluorobenzoate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl 4-fluorobenzoate is O=C(OC1=CC=CCC1)c1ccc(F)cc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl 4-fluorobenzoate?
The InChIKey is UIPPUKGZLOYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-2,4,6-9H,3,5H2.
What are the key properties of cyclohexa-1,3-dien-1-yl 4-fluorobenzoate?
cyclohexa-1,3-dien-1-yl 4-fluorobenzoate has a molecular weight of 218.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl 4-fluorobenzoate is sourced from PubChem (CID 166992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).