3-fluoro-2,3,6,7-tetrahydro-1H-azepine

C6H10FN — CID 166157630

IUPAC3-fluoro-2,3,6,7-tetrahydro-1H-azepine
SMILESFC1C=CCCNC1
InChIInChI=1S/C6H10FN/c7-6-3-1-2-4-8-5-6/h1,3,6,8H,2,4-5H2
InChIKeyVHRZRFPUSYIBQZ-UHFFFAOYSA-N
MW115.15 g/mol
LogP0.87
Rot. Bonds

About 3-fluoro-2,3,6,7-tetrahydro-1H-azepine

3-fluoro-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 166157630) has the molecular formula C6H10FN and a molecular weight of 115.15 g/mol. Its IUPAC name is 3-fluoro-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-fluoro-2,3,6,7-tetrahydro-1H-azepine
PubChem CID166157630
Molecular FormulaC6H10FN
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Name3-fluoro-2,3,6,7-tetrahydro-1H-azepine
SMILESFC1C=CCCNC1
InChIInChI=1S/C6H10FN/c7-6-3-1-2-4-8-5-6/h1,3,6,8H,2,4-5H2
InChIKeyVHRZRFPUSYIBQZ-UHFFFAOYSA-N
XLogP0.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 3-fluoro-2,3,6,7-tetrahydro-1H-azepine (CID 166157630) is 3-fluoro-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-fluoro-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-fluoro-2,3,6,7-tetrahydro-1H-azepine is FC1C=CCCNC1.
What is the InChIKey of 3-fluoro-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is VHRZRFPUSYIBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN/c7-6-3-1-2-4-8-5-6/h1,3,6,8H,2,4-5H2.
What are the key properties of 3-fluoro-2,3,6,7-tetrahydro-1H-azepine?
3-fluoro-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 115.15 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 166157630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).