ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole

C21H27FN2O2 — CID 161400922

IUPACethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole
SMILESCC.CC.Cc1cc(-c2ccc[nH]2)co1.Fc1cc(-c2ccc[nH]2)co1
InChIInChI=1S/C9H9NO.C8H6FNO.2C2H6/c1-7-5-8(6-11-7)9-3-2-4-10-9;9-8-4-6(5-11-8)7-2-1-3-10-7;2*1-2/h2-6,10H,1H3;1-5,10H;2*1-2H3
InChIKeyVUFNJNUHFOYGIR-UHFFFAOYSA-N
MW358.46 g/mol
LogP7.05
Rot. Bonds2

About ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole

ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole (PubChem CID 161400922) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole.

Molecular Properties

Compound Nameethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole
PubChem CID161400922
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Nameethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole
SMILESCC.CC.Cc1cc(-c2ccc[nH]2)co1.Fc1cc(-c2ccc[nH]2)co1
InChIInChI=1S/C9H9NO.C8H6FNO.2C2H6/c1-7-5-8(6-11-7)9-3-2-4-10-9;9-8-4-6(5-11-8)7-2-1-3-10-7;2*1-2/h2-6,10H,1H3;1-5,10H;2*1-2H3
InChIKeyVUFNJNUHFOYGIR-UHFFFAOYSA-N
XLogP7.05
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole?
The IUPAC name of ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole (CID 161400922) is ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole.
What is the SMILES notation for ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole?
The canonical SMILES for ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole is CC.CC.Cc1cc(-c2ccc[nH]2)co1.Fc1cc(-c2ccc[nH]2)co1.
What is the InChIKey of ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole?
The InChIKey is VUFNJNUHFOYGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C8H6FNO.2C2H6/c1-7-5-8(6-11-7)9-3-2-4-10-9;9-8-4-6(5-11-8)7-2-1-3-10-7;2*1-2/h2-6,10H,1H3;1-5,10H;2*1-2H3.
What are the key properties of ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole?
ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole has a molecular weight of 358.46 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-fluorofuran-3-yl)-1H-pyrrole;2-(5-methylfuran-3-yl)-1H-pyrrole is sourced from PubChem (CID 161400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).