8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride

C15H16ClFO3 — CID 20540206

IUPAC8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClFO3/c16-13(18)14(11-1-3-12(17)4-2-11)5-7-15(8-6-14)19-9-10-20-15/h1-4H,5-10H2
InChIKeyPEDRXIMDCUCXPG-UHFFFAOYSA-N
MW298.74 g/mol
LogP3.15
Rot. Bonds2

About 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride

8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride (PubChem CID 20540206) has the molecular formula C15H16ClFO3 and a molecular weight of 298.74 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride.

Molecular Properties

Compound Name8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
PubChem CID20540206
Molecular FormulaC15H16ClFO3
Molecular Weight298.74 g/mol
Exact Mass298.08
IUPAC Name8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H16ClFO3/c16-13(18)14(11-1-3-12(17)4-2-11)5-7-15(8-6-14)19-9-10-20-15/h1-4H,5-10H2
InChIKeyPEDRXIMDCUCXPG-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The IUPAC name of 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride (CID 20540206) is 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride.
What is the SMILES notation for 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The canonical SMILES for 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride is O=C(Cl)C1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
The InChIKey is PEDRXIMDCUCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO3/c16-13(18)14(11-1-3-12(17)4-2-11)5-7-15(8-6-14)19-9-10-20-15/h1-4H,5-10H2.
What are the key properties of 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride?
8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride has a molecular weight of 298.74 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonyl chloride is sourced from PubChem (CID 20540206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).