5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole

C18H13FO2 — CID 132533237

IUPAC5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole
SMILESCc1ccc(-c2ccc(F)cc2)c2cc3c(cc12)OCO3
InChIInChI=1S/C18H13FO2/c1-11-2-7-14(12-3-5-13(19)6-4-12)16-9-18-17(8-15(11)16)20-10-21-18/h2-9H,10H2,1H3
InChIKeyQIVJZCHTRRDZTA-UHFFFAOYSA-N
MW280.30 g/mol
LogP4.68
Rot. Bonds1

About 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole

5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole (PubChem CID 132533237) has the molecular formula C18H13FO2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole
PubChem CID132533237
Molecular FormulaC18H13FO2
Molecular Weight280.30 g/mol
Exact Mass280.09
IUPAC Name5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole
SMILESCc1ccc(-c2ccc(F)cc2)c2cc3c(cc12)OCO3
InChIInChI=1S/C18H13FO2/c1-11-2-7-14(12-3-5-13(19)6-4-12)16-9-18-17(8-15(11)16)20-10-21-18/h2-9H,10H2,1H3
InChIKeyQIVJZCHTRRDZTA-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole?
The IUPAC name of 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole (CID 132533237) is 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole.
What is the SMILES notation for 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole?
The canonical SMILES for 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole is Cc1ccc(-c2ccc(F)cc2)c2cc3c(cc12)OCO3.
What is the InChIKey of 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole?
The InChIKey is QIVJZCHTRRDZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO2/c1-11-2-7-14(12-3-5-13(19)6-4-12)16-9-18-17(8-15(11)16)20-10-21-18/h2-9H,10H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole?
5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole has a molecular weight of 280.30 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-8-methylbenzo[f][1,3]benzodioxole is sourced from PubChem (CID 132533237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).