3-fluoro-1H-azepine

C6H6FN — CID 86231520

IUPAC3-fluoro-1H-azepine
SMILESFC1=CNC=CC=C1
InChIInChI=1S/C6H6FN/c7-6-3-1-2-4-8-5-6/h1-5,8H
InChIKeyPIUAUWQMZKHYLR-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.47
Rot. Bonds

About 3-fluoro-1H-azepine

3-fluoro-1H-azepine (PubChem CID 86231520) has the molecular formula C6H6FN and a molecular weight of 111.12 g/mol. Its IUPAC name is 3-fluoro-1H-azepine.

Molecular Properties

Compound Name3-fluoro-1H-azepine
PubChem CID86231520
Molecular FormulaC6H6FN
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name3-fluoro-1H-azepine
SMILESFC1=CNC=CC=C1
InChIInChI=1S/C6H6FN/c7-6-3-1-2-4-8-5-6/h1-5,8H
InChIKeyPIUAUWQMZKHYLR-UHFFFAOYSA-N
XLogP1.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1H-azepine?
The IUPAC name of 3-fluoro-1H-azepine (CID 86231520) is 3-fluoro-1H-azepine.
What is the SMILES notation for 3-fluoro-1H-azepine?
The canonical SMILES for 3-fluoro-1H-azepine is FC1=CNC=CC=C1.
What is the InChIKey of 3-fluoro-1H-azepine?
The InChIKey is PIUAUWQMZKHYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN/c7-6-3-1-2-4-8-5-6/h1-5,8H.
What are the key properties of 3-fluoro-1H-azepine?
3-fluoro-1H-azepine has a molecular weight of 111.12 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1H-azepine is sourced from PubChem (CID 86231520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).