2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane

C19H16BrFO2 — CID 67575726

IUPAC2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane
SMILESFc1cc(C2OCCCO2)ccc1C1=Cc2ccc(Br)cc2C1
InChIInChI=1S/C19H16BrFO2/c20-16-4-2-12-8-15(9-14(12)10-16)17-5-3-13(11-18(17)21)19-22-6-1-7-23-19/h2-5,8,10-11,19H,1,6-7,9H2
InChIKeyXRFFAGMQKNLUNQ-UHFFFAOYSA-N
MW375.24 g/mol
LogP5.12
Rot. Bonds2

About 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane

2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane (PubChem CID 67575726) has the molecular formula C19H16BrFO2 and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane
PubChem CID67575726
Molecular FormulaC19H16BrFO2
Molecular Weight375.24 g/mol
Exact Mass374.03
IUPAC Name2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane
SMILESFc1cc(C2OCCCO2)ccc1C1=Cc2ccc(Br)cc2C1
InChIInChI=1S/C19H16BrFO2/c20-16-4-2-12-8-15(9-14(12)10-16)17-5-3-13(11-18(17)21)19-22-6-1-7-23-19/h2-5,8,10-11,19H,1,6-7,9H2
InChIKeyXRFFAGMQKNLUNQ-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.24
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane?
The IUPAC name of 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane (CID 67575726) is 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane is Fc1cc(C2OCCCO2)ccc1C1=Cc2ccc(Br)cc2C1.
What is the InChIKey of 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane?
The InChIKey is XRFFAGMQKNLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFO2/c20-16-4-2-12-8-15(9-14(12)10-16)17-5-3-13(11-18(17)21)19-22-6-1-7-23-19/h2-5,8,10-11,19H,1,6-7,9H2.
What are the key properties of 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane?
2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane has a molecular weight of 375.24 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67575726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).