7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one

C13H10F5NO2 — CID 23202472

IUPAC7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one
SMILESO=C1CCCCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)N1
InChIInChI=1S/C13H10F5NO2/c14-8-7(9(15)11(17)12(18)10(8)16)13(21)5-3-1-2-4-6(20)19-5/h5H,1-4H2,(H,19,20)
InChIKeyUXQODANKHWJGRO-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.62
Rot. Bonds2

About 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one

7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one (PubChem CID 23202472) has the molecular formula C13H10F5NO2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one
PubChem CID23202472
Molecular FormulaC13H10F5NO2
Molecular Weight307.22 g/mol
Exact Mass307.06
IUPAC Name7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one
SMILESO=C1CCCCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)N1
InChIInChI=1S/C13H10F5NO2/c14-8-7(9(15)11(17)12(18)10(8)16)13(21)5-3-1-2-4-6(20)19-5/h5H,1-4H2,(H,19,20)
InChIKeyUXQODANKHWJGRO-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one?
The IUPAC name of 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one (CID 23202472) is 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one.
What is the SMILES notation for 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one?
The canonical SMILES for 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one is O=C1CCCCC(C(=O)c2c(F)c(F)c(F)c(F)c2F)N1.
What is the InChIKey of 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one?
The InChIKey is UXQODANKHWJGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO2/c14-8-7(9(15)11(17)12(18)10(8)16)13(21)5-3-1-2-4-6(20)19-5/h5H,1-4H2,(H,19,20).
What are the key properties of 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one?
7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one has a molecular weight of 307.22 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,5,6-pentafluorobenzoyl)azepan-2-one is sourced from PubChem (CID 23202472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).