diethyl 2-cyclohexyl-2-fluoropropanedioate

C13H21FO4 — CID 67970038

IUPACdiethyl 2-cyclohexyl-2-fluoropropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)C1CCCCC1
InChIInChI=1S/C13H21FO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyCDPITOYSZSUANZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.40
Rot. Bonds5

About diethyl 2-cyclohexyl-2-fluoropropanedioate

diethyl 2-cyclohexyl-2-fluoropropanedioate (PubChem CID 67970038) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is diethyl 2-cyclohexyl-2-fluoropropanedioate.

Molecular Properties

Compound Namediethyl 2-cyclohexyl-2-fluoropropanedioate
PubChem CID67970038
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Namediethyl 2-cyclohexyl-2-fluoropropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)C1CCCCC1
InChIInChI=1S/C13H21FO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyCDPITOYSZSUANZ-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclohexyl-2-fluoropropanedioate?
The IUPAC name of diethyl 2-cyclohexyl-2-fluoropropanedioate (CID 67970038) is diethyl 2-cyclohexyl-2-fluoropropanedioate.
What is the SMILES notation for diethyl 2-cyclohexyl-2-fluoropropanedioate?
The canonical SMILES for diethyl 2-cyclohexyl-2-fluoropropanedioate is CCOC(=O)C(F)(C(=O)OCC)C1CCCCC1.
What is the InChIKey of diethyl 2-cyclohexyl-2-fluoropropanedioate?
The InChIKey is CDPITOYSZSUANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c1-3-17-11(15)13(14,12(16)18-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3.
What are the key properties of diethyl 2-cyclohexyl-2-fluoropropanedioate?
diethyl 2-cyclohexyl-2-fluoropropanedioate has a molecular weight of 260.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohexyl-2-fluoropropanedioate is sourced from PubChem (CID 67970038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).