[1-(4-fluorophenyl)-4-oxocyclohexyl] acetate

C14H15FO3 — CID 22395366

IUPAC[1-(4-fluorophenyl)-4-oxocyclohexyl] acetate
SMILESCC(=O)OC1(c2ccc(F)cc2)CCC(=O)CC1
InChIInChI=1S/C14H15FO3/c1-10(16)18-14(8-6-13(17)7-9-14)11-2-4-12(15)5-3-11/h2-5H,6-9H2,1H3
InChIKeyOQRHFAMLXIQOAW-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.73
Rot. Bonds2

About [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate

[1-(4-fluorophenyl)-4-oxocyclohexyl] acetate (PubChem CID 22395366) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4-oxocyclohexyl] acetate
PubChem CID22395366
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name[1-(4-fluorophenyl)-4-oxocyclohexyl] acetate
SMILESCC(=O)OC1(c2ccc(F)cc2)CCC(=O)CC1
InChIInChI=1S/C14H15FO3/c1-10(16)18-14(8-6-13(17)7-9-14)11-2-4-12(15)5-3-11/h2-5H,6-9H2,1H3
InChIKeyOQRHFAMLXIQOAW-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate?
The IUPAC name of [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate (CID 22395366) is [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate?
The canonical SMILES for [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate is CC(=O)OC1(c2ccc(F)cc2)CCC(=O)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate?
The InChIKey is OQRHFAMLXIQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c1-10(16)18-14(8-6-13(17)7-9-14)11-2-4-12(15)5-3-11/h2-5H,6-9H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate?
[1-(4-fluorophenyl)-4-oxocyclohexyl] acetate has a molecular weight of 250.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4-oxocyclohexyl] acetate is sourced from PubChem (CID 22395366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).