5,7-difluoro-3-methyl-3H-azepine

C7H7F2N — CID 89329742

IUPAC5,7-difluoro-3-methyl-3H-azepine
SMILESCC1C=NC(F)=CC(F)=C1
InChIInChI=1S/C7H7F2N/c1-5-2-6(8)3-7(9)10-4-5/h2-5H,1H3
InChIKeyOQOMLSVDBLDADP-UHFFFAOYSA-N
MW143.14 g/mol
LogP2.37
Rot. Bonds

About 5,7-difluoro-3-methyl-3H-azepine

5,7-difluoro-3-methyl-3H-azepine (PubChem CID 89329742) has the molecular formula C7H7F2N and a molecular weight of 143.14 g/mol. Its IUPAC name is 5,7-difluoro-3-methyl-3H-azepine.

Molecular Properties

Compound Name5,7-difluoro-3-methyl-3H-azepine
PubChem CID89329742
Molecular FormulaC7H7F2N
Molecular Weight143.14 g/mol
Exact Mass143.05
IUPAC Name5,7-difluoro-3-methyl-3H-azepine
SMILESCC1C=NC(F)=CC(F)=C1
InChIInChI=1S/C7H7F2N/c1-5-2-6(8)3-7(9)10-4-5/h2-5H,1H3
InChIKeyOQOMLSVDBLDADP-UHFFFAOYSA-N
XLogP2.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-methyl-3H-azepine?
The IUPAC name of 5,7-difluoro-3-methyl-3H-azepine (CID 89329742) is 5,7-difluoro-3-methyl-3H-azepine.
What is the SMILES notation for 5,7-difluoro-3-methyl-3H-azepine?
The canonical SMILES for 5,7-difluoro-3-methyl-3H-azepine is CC1C=NC(F)=CC(F)=C1.
What is the InChIKey of 5,7-difluoro-3-methyl-3H-azepine?
The InChIKey is OQOMLSVDBLDADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N/c1-5-2-6(8)3-7(9)10-4-5/h2-5H,1H3.
What are the key properties of 5,7-difluoro-3-methyl-3H-azepine?
5,7-difluoro-3-methyl-3H-azepine has a molecular weight of 143.14 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-methyl-3H-azepine is sourced from PubChem (CID 89329742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).