4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile

C17H11FN2O2 — CID 142080887

IUPAC4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile
SMILESN#CCC(=O)c1cc(OCc2ccccc2)c(C#N)cc1F
InChIInChI=1S/C17H11FN2O2/c18-15-8-13(10-20)17(9-14(15)16(21)6-7-19)22-11-12-4-2-1-3-5-12/h1-5,8-9H,6,11H2
InChIKeyXNRKIRGMWZYXQX-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.37
Rot. Bonds5

About 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile

4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile (PubChem CID 142080887) has the molecular formula C17H11FN2O2 and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile
PubChem CID142080887
Molecular FormulaC17H11FN2O2
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile
SMILESN#CCC(=O)c1cc(OCc2ccccc2)c(C#N)cc1F
InChIInChI=1S/C17H11FN2O2/c18-15-8-13(10-20)17(9-14(15)16(21)6-7-19)22-11-12-4-2-1-3-5-12/h1-5,8-9H,6,11H2
InChIKeyXNRKIRGMWZYXQX-UHFFFAOYSA-N
XLogP3.37
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile (CID 142080887) is 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile is N#CCC(=O)c1cc(OCc2ccccc2)c(C#N)cc1F.
What is the InChIKey of 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile?
The InChIKey is XNRKIRGMWZYXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2/c18-15-8-13(10-20)17(9-14(15)16(21)6-7-19)22-11-12-4-2-1-3-5-12/h1-5,8-9H,6,11H2.
What are the key properties of 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile?
4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile has a molecular weight of 294.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 142080887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).