3-(4-acetyl-3-fluorophenoxy)azepan-2-one

C14H16FNO3 — CID 107719380

IUPAC3-(4-acetyl-3-fluorophenoxy)azepan-2-one
SMILESCC(=O)c1ccc(OC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H16FNO3/c1-9(17)11-6-5-10(8-12(11)15)19-13-4-2-3-7-16-14(13)18/h5-6,8,13H,2-4,7H2,1H3,(H,16,18)
InChIKeyPZCZBSLWNXLOFI-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.08
Rot. Bonds3

About 3-(4-acetyl-3-fluorophenoxy)azepan-2-one

3-(4-acetyl-3-fluorophenoxy)azepan-2-one (PubChem CID 107719380) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-(4-acetyl-3-fluorophenoxy)azepan-2-one.

Molecular Properties

Compound Name3-(4-acetyl-3-fluorophenoxy)azepan-2-one
PubChem CID107719380
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-(4-acetyl-3-fluorophenoxy)azepan-2-one
SMILESCC(=O)c1ccc(OC2CCCCNC2=O)cc1F
InChIInChI=1S/C14H16FNO3/c1-9(17)11-6-5-10(8-12(11)15)19-13-4-2-3-7-16-14(13)18/h5-6,8,13H,2-4,7H2,1H3,(H,16,18)
InChIKeyPZCZBSLWNXLOFI-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-fluorophenoxy)azepan-2-one?
The IUPAC name of 3-(4-acetyl-3-fluorophenoxy)azepan-2-one (CID 107719380) is 3-(4-acetyl-3-fluorophenoxy)azepan-2-one.
What is the SMILES notation for 3-(4-acetyl-3-fluorophenoxy)azepan-2-one?
The canonical SMILES for 3-(4-acetyl-3-fluorophenoxy)azepan-2-one is CC(=O)c1ccc(OC2CCCCNC2=O)cc1F.
What is the InChIKey of 3-(4-acetyl-3-fluorophenoxy)azepan-2-one?
The InChIKey is PZCZBSLWNXLOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9(17)11-6-5-10(8-12(11)15)19-13-4-2-3-7-16-14(13)18/h5-6,8,13H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 3-(4-acetyl-3-fluorophenoxy)azepan-2-one?
3-(4-acetyl-3-fluorophenoxy)azepan-2-one has a molecular weight of 265.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-fluorophenoxy)azepan-2-one is sourced from PubChem (CID 107719380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).