3-(4-ethoxy-3-fluoroanilino)azepan-2-one

C14H19FN2O2 — CID 115589008

IUPAC3-(4-ethoxy-3-fluoroanilino)azepan-2-one
SMILESCCOc1ccc(NC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-2-19-13-7-6-10(9-11(13)15)17-12-5-3-4-8-16-14(12)18/h6-7,9,12,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyMKXJJNJVTDZBHL-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.31
Rot. Bonds4

About 3-(4-ethoxy-3-fluoroanilino)azepan-2-one

3-(4-ethoxy-3-fluoroanilino)azepan-2-one (PubChem CID 115589008) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluoroanilino)azepan-2-one.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluoroanilino)azepan-2-one
PubChem CID115589008
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-(4-ethoxy-3-fluoroanilino)azepan-2-one
SMILESCCOc1ccc(NC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-2-19-13-7-6-10(9-11(13)15)17-12-5-3-4-8-16-14(12)18/h6-7,9,12,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyMKXJJNJVTDZBHL-UHFFFAOYSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
The IUPAC name of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one (CID 115589008) is 3-(4-ethoxy-3-fluoroanilino)azepan-2-one.
What is the SMILES notation for 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
The canonical SMILES for 3-(4-ethoxy-3-fluoroanilino)azepan-2-one is CCOc1ccc(NC2CCCCNC2=O)cc1F.
What is the InChIKey of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
The InChIKey is MKXJJNJVTDZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-2-19-13-7-6-10(9-11(13)15)17-12-5-3-4-8-16-14(12)18/h6-7,9,12,17H,2-5,8H2,1H3,(H,16,18).
What are the key properties of 3-(4-ethoxy-3-fluoroanilino)azepan-2-one?
3-(4-ethoxy-3-fluoroanilino)azepan-2-one has a molecular weight of 266.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-fluoroanilino)azepan-2-one is sourced from PubChem (CID 115589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).