3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile

C15H12FNO2 — CID 43334213

IUPAC3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(F)cc2)c(C)o1
InChIInChI=1S/C15H12FNO2/c1-9-7-13(10(2)19-9)15(18)14(8-17)11-3-5-12(16)6-4-11/h3-7,14H,1-2H3
InChIKeyCPHDYHDGFYYUEV-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.53
Rot. Bonds3

About 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile

3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 43334213) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID43334213
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(F)cc2)c(C)o1
InChIInChI=1S/C15H12FNO2/c1-9-7-13(10(2)19-9)15(18)14(8-17)11-3-5-12(16)6-4-11/h3-7,14H,1-2H3
InChIKeyCPHDYHDGFYYUEV-UHFFFAOYSA-N
XLogP3.53
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 43334213) is 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile is Cc1cc(C(=O)C(C#N)c2ccc(F)cc2)c(C)o1.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is CPHDYHDGFYYUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2/c1-9-7-13(10(2)19-9)15(18)14(8-17)11-3-5-12(16)6-4-11/h3-7,14H,1-2H3.
What are the key properties of 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 257.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).