methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate

C14H15FO3 — CID 20540244

IUPACmethyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)CCC(=O)CC1
InChIInChI=1S/C14H15FO3/c1-18-13(17)14(8-6-12(16)7-9-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3
InChIKeyNCQFIBJQOZPYOI-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.38
Rot. Bonds2

About methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate

methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate (PubChem CID 20540244) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate
PubChem CID20540244
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Namemethyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)CCC(=O)CC1
InChIInChI=1S/C14H15FO3/c1-18-13(17)14(8-6-12(16)7-9-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3
InChIKeyNCQFIBJQOZPYOI-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate (CID 20540244) is methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate is COC(=O)C1(c2ccc(F)cc2)CCC(=O)CC1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate?
The InChIKey is NCQFIBJQOZPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c1-18-13(17)14(8-6-12(16)7-9-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate?
methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 20540244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).