7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

C14H19FO3 — CID 175484772

IUPAC7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(C3(F)CCCCC3)CCCCC12
InChIInChI=1S/C14H19FO3/c15-13(7-3-1-4-8-13)14-9-5-2-6-10(14)11(16)18-12(14)17/h10H,1-9H2
InChIKeyCSKRKOZECNVVQR-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.92
Rot. Bonds1

About 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 175484772) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID175484772
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(C3(F)CCCCC3)CCCCC12
InChIInChI=1S/C14H19FO3/c15-13(7-3-1-4-8-13)14-9-5-2-6-10(14)11(16)18-12(14)17/h10H,1-9H2
InChIKeyCSKRKOZECNVVQR-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 175484772) is 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is O=C1OC(=O)C2(C3(F)CCCCC3)CCCCC12.
What is the InChIKey of 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is CSKRKOZECNVVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c15-13(7-3-1-4-8-13)14-9-5-2-6-10(14)11(16)18-12(14)17/h10H,1-9H2.
What are the key properties of 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 254.30 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(1-fluorocyclohexyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 175484772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).