2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one

C11H8ClFO2 — CID 114454829

IUPAC2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C11H8ClFO2/c12-8-3-7(4-9(13)5-8)11-6-10(14)1-2-15-11/h1-5,11H,6H2
InChIKeyQWAHFQHRNODXPC-UHFFFAOYSA-N
MW226.63 g/mol
LogP3.02
Rot. Bonds1

About 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one

2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one (PubChem CID 114454829) has the molecular formula C11H8ClFO2 and a molecular weight of 226.63 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one
PubChem CID114454829
Molecular FormulaC11H8ClFO2
Molecular Weight226.63 g/mol
Exact Mass226.02
IUPAC Name2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C11H8ClFO2/c12-8-3-7(4-9(13)5-8)11-6-10(14)1-2-15-11/h1-5,11H,6H2
InChIKeyQWAHFQHRNODXPC-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one (CID 114454829) is 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one is O=C1C=COC(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one?
The InChIKey is QWAHFQHRNODXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO2/c12-8-3-7(4-9(13)5-8)11-6-10(14)1-2-15-11/h1-5,11H,6H2.
What are the key properties of 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one?
2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one has a molecular weight of 226.63 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 114454829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).