2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile

C13H7F2NO2 — CID 64561063

IUPAC2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccoc1)c1ccc(F)cc1F
InChIInChI=1S/C13H7F2NO2/c14-9-1-2-10(12(15)5-9)11(6-16)13(17)8-3-4-18-7-8/h1-5,7,11H
InChIKeyNPKOUWJDUNSAFO-UHFFFAOYSA-N
MW247.20 g/mol
LogP3.05
Rot. Bonds3

About 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile

2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile (PubChem CID 64561063) has the molecular formula C13H7F2NO2 and a molecular weight of 247.20 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
PubChem CID64561063
Molecular FormulaC13H7F2NO2
Molecular Weight247.20 g/mol
Exact Mass247.04
IUPAC Name2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccoc1)c1ccc(F)cc1F
InChIInChI=1S/C13H7F2NO2/c14-9-1-2-10(12(15)5-9)11(6-16)13(17)8-3-4-18-7-8/h1-5,7,11H
InChIKeyNPKOUWJDUNSAFO-UHFFFAOYSA-N
XLogP3.05
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
2-(4-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156952
2-(2,4-dichlorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334414
3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683
2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
CID 64560875
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64558760

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile (CID 64561063) is 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccoc1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
The InChIKey is NPKOUWJDUNSAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO2/c14-9-1-2-10(12(15)5-9)11(6-16)13(17)8-3-4-18-7-8/h1-5,7,11H.
What are the key properties of 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile?
2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile has a molecular weight of 247.20 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 64561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).