4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione

C11H13FO2 — CID 164571591

IUPAC4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione
SMILESO=C1CC(=O)C2C(CCF)C=CCC12
InChIInChI=1S/C11H13FO2/c12-5-4-7-2-1-3-8-9(13)6-10(14)11(7)8/h1-2,7-8,11H,3-6H2
InChIKeyYCVMVTLEXWYWPI-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.70
Rot. Bonds2

About 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione

4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione (PubChem CID 164571591) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione.

Molecular Properties

Compound Name4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione
PubChem CID164571591
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione
SMILESO=C1CC(=O)C2C(CCF)C=CCC12
InChIInChI=1S/C11H13FO2/c12-5-4-7-2-1-3-8-9(13)6-10(14)11(7)8/h1-2,7-8,11H,3-6H2
InChIKeyYCVMVTLEXWYWPI-UHFFFAOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione?
The IUPAC name of 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione (CID 164571591) is 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione.
What is the SMILES notation for 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione?
The canonical SMILES for 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione is O=C1CC(=O)C2C(CCF)C=CCC12.
What is the InChIKey of 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione?
The InChIKey is YCVMVTLEXWYWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c12-5-4-7-2-1-3-8-9(13)6-10(14)11(7)8/h1-2,7-8,11H,3-6H2.
What are the key properties of 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione?
4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione has a molecular weight of 196.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-3a,4,7,7a-tetrahydroindene-1,3-dione is sourced from PubChem (CID 164571591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).