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

C7H8FN — CID 168934095

IUPAC2-fluoro-4-methyl-4H-azepine
SMILESCC1C=CC=NC(F)=C1
InChIInChI=1S/C7H8FN/c1-6-3-2-4-9-7(8)5-6/h2-6H,1H3
InChIKeyKYOPKWBENVDAJJ-UHFFFAOYSA-N
MW125.15 g/mol
LogP2.07
Rot. Bonds

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

2-fluoro-4-methyl-4H-azepine (PubChem CID 168934095) has the molecular formula C7H8FN and a molecular weight of 125.15 g/mol. Its IUPAC name is 2-fluoro-4-methyl-4H-azepine.

Molecular Properties

Compound Name2-fluoro-4-methyl-4H-azepine
PubChem CID168934095
Molecular FormulaC7H8FN
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name2-fluoro-4-methyl-4H-azepine
SMILESCC1C=CC=NC(F)=C1
InChIInChI=1S/C7H8FN/c1-6-3-2-4-9-7(8)5-6/h2-6H,1H3
InChIKeyKYOPKWBENVDAJJ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-4-methyl-4H-azepine?
The IUPAC name of 2-fluoro-4-methyl-4H-azepine (CID 168934095) is 2-fluoro-4-methyl-4H-azepine.
What is the SMILES notation for 2-fluoro-4-methyl-4H-azepine?
The canonical SMILES for 2-fluoro-4-methyl-4H-azepine is CC1C=CC=NC(F)=C1.
What is the InChIKey of 2-fluoro-4-methyl-4H-azepine?
The InChIKey is KYOPKWBENVDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN/c1-6-3-2-4-9-7(8)5-6/h2-6H,1H3.
What are the key properties of 2-fluoro-4-methyl-4H-azepine?
2-fluoro-4-methyl-4H-azepine has a molecular weight of 125.15 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-4H-azepine is sourced from PubChem (CID 168934095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).