4-fluoro-2,3,4,7-tetrahydro-1H-azepine

C6H10FN — CID 166157527

IUPAC4-fluoro-2,3,4,7-tetrahydro-1H-azepine
SMILESFC1C=CCNCC1
InChIInChI=1S/C6H10FN/c7-6-2-1-4-8-5-3-6/h1-2,6,8H,3-5H2
InChIKeyUEHFMYMMYWCCEU-UHFFFAOYSA-N
MW115.15 g/mol
LogP0.87
Rot. Bonds

About 4-fluoro-2,3,4,7-tetrahydro-1H-azepine

4-fluoro-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 166157527) has the molecular formula C6H10FN and a molecular weight of 115.15 g/mol. Its IUPAC name is 4-fluoro-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-fluoro-2,3,4,7-tetrahydro-1H-azepine
PubChem CID166157527
Molecular FormulaC6H10FN
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Name4-fluoro-2,3,4,7-tetrahydro-1H-azepine
SMILESFC1C=CCNCC1
InChIInChI=1S/C6H10FN/c7-6-2-1-4-8-5-3-6/h1-2,6,8H,3-5H2
InChIKeyUEHFMYMMYWCCEU-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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Related Compounds

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CID 15895241
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CID 75480349
CID 75480349
CID 91289839
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CID 132224772
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CID 134424317
CID 134424317
CID 166157483
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CID 166157630
CID 166157630

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 4-fluoro-2,3,4,7-tetrahydro-1H-azepine (CID 166157527) is 4-fluoro-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-fluoro-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-fluoro-2,3,4,7-tetrahydro-1H-azepine is FC1C=CCNCC1.
What is the InChIKey of 4-fluoro-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is UEHFMYMMYWCCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN/c7-6-2-1-4-8-5-3-6/h1-2,6,8H,3-5H2.
What are the key properties of 4-fluoro-2,3,4,7-tetrahydro-1H-azepine?
4-fluoro-2,3,4,7-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 4-fluoro-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 166157527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).