2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine

C7H12FN — CID 57198539

IUPAC2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCC1CCCC=NC1F
InChIInChI=1S/C7H12FN/c1-6-4-2-3-5-9-7(6)8/h5-7H,2-4H2,1H3
InChIKeyMDAYIARKVZBKGH-UHFFFAOYSA-N
MW129.18 g/mol
LogP2.17
Rot. Bonds

About 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine

2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 57198539) has the molecular formula C7H12FN and a molecular weight of 129.18 g/mol. Its IUPAC name is 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID57198539
Molecular FormulaC7H12FN
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCC1CCCC=NC1F
InChIInChI=1S/C7H12FN/c1-6-4-2-3-5-9-7(6)8/h5-7H,2-4H2,1H3
InChIKeyMDAYIARKVZBKGH-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 52.17
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 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine (CID 57198539) is 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine is CC1CCCC=NC1F.
What is the InChIKey of 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is MDAYIARKVZBKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN/c1-6-4-2-3-5-9-7(6)8/h5-7H,2-4H2,1H3.
What are the key properties of 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine?
2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 129.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 57198539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).