3-[(3,5-difluorophenyl)methylamino]azepan-2-one

C13H16F2N2O — CID 103613609

IUPAC3-[(3,5-difluorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2N2O/c14-10-5-9(6-11(15)7-10)8-17-12-3-1-2-4-16-13(12)18/h5-7,12,17H,1-4,8H2,(H,16,18)
InChIKeyOBHXFKPXCZDDMW-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.72
Rot. Bonds3

About 3-[(3,5-difluorophenyl)methylamino]azepan-2-one

3-[(3,5-difluorophenyl)methylamino]azepan-2-one (PubChem CID 103613609) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylamino]azepan-2-one
PubChem CID103613609
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-[(3,5-difluorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2N2O/c14-10-5-9(6-11(15)7-10)8-17-12-3-1-2-4-16-13(12)18/h5-7,12,17H,1-4,8H2,(H,16,18)
InChIKeyOBHXFKPXCZDDMW-UHFFFAOYSA-N
XLogP1.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3,5-difluorophenyl)methylamino]azepan-2-one (CID 103613609) is 3-[(3,5-difluorophenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylamino]azepan-2-one?
The InChIKey is OBHXFKPXCZDDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-10-5-9(6-11(15)7-10)8-17-12-3-1-2-4-16-13(12)18/h5-7,12,17H,1-4,8H2,(H,16,18).
What are the key properties of 3-[(3,5-difluorophenyl)methylamino]azepan-2-one?
3-[(3,5-difluorophenyl)methylamino]azepan-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylamino]azepan-2-one is sourced from PubChem (CID 103613609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).