4-[2-(4-fluoroanilino)ethoxy]benzonitrile

C15H13FN2O — CID 134030965

IUPAC4-[2-(4-fluoroanilino)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCNc2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FN2O/c16-13-3-5-14(6-4-13)18-9-10-19-15-7-1-12(11-17)2-8-15/h1-8,18H,9-10H2
InChIKeyWMWNMQNIGSFWBR-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.19
Rot. Bonds5

About 4-[2-(4-fluoroanilino)ethoxy]benzonitrile

4-[2-(4-fluoroanilino)ethoxy]benzonitrile (PubChem CID 134030965) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)ethoxy]benzonitrile
PubChem CID134030965
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-[2-(4-fluoroanilino)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCNc2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FN2O/c16-13-3-5-14(6-4-13)18-9-10-19-15-7-1-12(11-17)2-8-15/h1-8,18H,9-10H2
InChIKeyWMWNMQNIGSFWBR-UHFFFAOYSA-N
XLogP3.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-fluoroanilino)ethoxy]benzonitrile (CID 134030965) is 4-[2-(4-fluoroanilino)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-fluoroanilino)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-fluoroanilino)ethoxy]benzonitrile is N#Cc1ccc(OCCNc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluoroanilino)ethoxy]benzonitrile?
The InChIKey is WMWNMQNIGSFWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-13-3-5-14(6-4-13)18-9-10-19-15-7-1-12(11-17)2-8-15/h1-8,18H,9-10H2.
What are the key properties of 4-[2-(4-fluoroanilino)ethoxy]benzonitrile?
4-[2-(4-fluoroanilino)ethoxy]benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)ethoxy]benzonitrile is sourced from PubChem (CID 134030965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).