2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid

C8H11FO3 — CID 105435734

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)C1=CCOCC1
InChIInChI=1S/C8H11FO3/c1-8(9,7(10)11)6-2-4-12-5-3-6/h2H,3-5H2,1H3,(H,10,11)
InChIKeySBAONCYJLAHWLQ-UHFFFAOYSA-N
MW174.17 g/mol
LogP1.15
Rot. Bonds2

About 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid

2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid (PubChem CID 105435734) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid
PubChem CID105435734
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)C1=CCOCC1
InChIInChI=1S/C8H11FO3/c1-8(9,7(10)11)6-2-4-12-5-3-6/h2H,3-5H2,1H3,(H,10,11)
InChIKeySBAONCYJLAHWLQ-UHFFFAOYSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid (CID 105435734) is 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid is CC(F)(C(=O)O)C1=CCOCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid?
The InChIKey is SBAONCYJLAHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO3/c1-8(9,7(10)11)6-2-4-12-5-3-6/h2H,3-5H2,1H3,(H,10,11).
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid?
2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid has a molecular weight of 174.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-2-fluoropropanoic acid is sourced from PubChem (CID 105435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).