3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile

C13H15FN2O — CID 106822392

IUPAC3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile
SMILESCCOC1CC(C#N)(Nc2ccc(F)cc2)C1
InChIInChI=1S/C13H15FN2O/c1-2-17-12-7-13(8-12,9-15)16-11-5-3-10(14)4-6-11/h3-6,12,16H,2,7-8H2,1H3
InChIKeyIMSYMZXLQMBVCY-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.70
Rot. Bonds4

About 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile

3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile (PubChem CID 106822392) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile
PubChem CID106822392
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile
SMILESCCOC1CC(C#N)(Nc2ccc(F)cc2)C1
InChIInChI=1S/C13H15FN2O/c1-2-17-12-7-13(8-12,9-15)16-11-5-3-10(14)4-6-11/h3-6,12,16H,2,7-8H2,1H3
InChIKeyIMSYMZXLQMBVCY-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile?
The IUPAC name of 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile (CID 106822392) is 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile is CCOC1CC(C#N)(Nc2ccc(F)cc2)C1.
What is the InChIKey of 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile?
The InChIKey is IMSYMZXLQMBVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-2-17-12-7-13(8-12,9-15)16-11-5-3-10(14)4-6-11/h3-6,12,16H,2,7-8H2,1H3.
What are the key properties of 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile?
3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile is sourced from PubChem (CID 106822392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).