3-fluoro-7-methyl-4H-azepine

C7H8FN — CID 170974311

IUPAC3-fluoro-7-methyl-4H-azepine
SMILESCC1=NC=C(F)CC=C1
InChIInChI=1S/C7H8FN/c1-6-3-2-4-7(8)5-9-6/h2-3,5H,4H2,1H3
InChIKeyZILAHKTZIBVHJT-UHFFFAOYSA-N
MW125.15 g/mol
LogP2.22
Rot. Bonds

About 3-fluoro-7-methyl-4H-azepine

3-fluoro-7-methyl-4H-azepine (PubChem CID 170974311) has the molecular formula C7H8FN and a molecular weight of 125.15 g/mol. Its IUPAC name is 3-fluoro-7-methyl-4H-azepine.

Molecular Properties

Compound Name3-fluoro-7-methyl-4H-azepine
PubChem CID170974311
Molecular FormulaC7H8FN
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name3-fluoro-7-methyl-4H-azepine
SMILESCC1=NC=C(F)CC=C1
InChIInChI=1S/C7H8FN/c1-6-3-2-4-7(8)5-9-6/h2-3,5H,4H2,1H3
InChIKeyZILAHKTZIBVHJT-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyl-4H-azepine?
The IUPAC name of 3-fluoro-7-methyl-4H-azepine (CID 170974311) is 3-fluoro-7-methyl-4H-azepine.
What is the SMILES notation for 3-fluoro-7-methyl-4H-azepine?
The canonical SMILES for 3-fluoro-7-methyl-4H-azepine is CC1=NC=C(F)CC=C1.
What is the InChIKey of 3-fluoro-7-methyl-4H-azepine?
The InChIKey is ZILAHKTZIBVHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN/c1-6-3-2-4-7(8)5-9-6/h2-3,5H,4H2,1H3.
What are the key properties of 3-fluoro-7-methyl-4H-azepine?
3-fluoro-7-methyl-4H-azepine has a molecular weight of 125.15 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methyl-4H-azepine is sourced from PubChem (CID 170974311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).