5-fluoro-4-methyl-2H-azepine

C7H8FN — CID 167253952

IUPAC5-fluoro-4-methyl-2H-azepine
SMILESCC1=CCN=CC=C1F
InChIInChI=1S/C7H8FN/c1-6-2-4-9-5-3-7(6)8/h2-3,5H,4H2,1H3
InChIKeyVNPQYZNQIUZZFX-UHFFFAOYSA-N
MW125.15 g/mol
LogP1.87
Rot. Bonds

About 5-fluoro-4-methyl-2H-azepine

5-fluoro-4-methyl-2H-azepine (PubChem CID 167253952) has the molecular formula C7H8FN and a molecular weight of 125.15 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2H-azepine.

Molecular Properties

Compound Name5-fluoro-4-methyl-2H-azepine
PubChem CID167253952
Molecular FormulaC7H8FN
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name5-fluoro-4-methyl-2H-azepine
SMILESCC1=CCN=CC=C1F
InChIInChI=1S/C7H8FN/c1-6-2-4-9-5-3-7(6)8/h2-3,5H,4H2,1H3
InChIKeyVNPQYZNQIUZZFX-UHFFFAOYSA-N
XLogP1.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2H-azepine?
The IUPAC name of 5-fluoro-4-methyl-2H-azepine (CID 167253952) is 5-fluoro-4-methyl-2H-azepine.
What is the SMILES notation for 5-fluoro-4-methyl-2H-azepine?
The canonical SMILES for 5-fluoro-4-methyl-2H-azepine is CC1=CCN=CC=C1F.
What is the InChIKey of 5-fluoro-4-methyl-2H-azepine?
The InChIKey is VNPQYZNQIUZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN/c1-6-2-4-9-5-3-7(6)8/h2-3,5H,4H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2H-azepine?
5-fluoro-4-methyl-2H-azepine has a molecular weight of 125.15 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2H-azepine is sourced from PubChem (CID 167253952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).