ethane;2-fluoro-4-methyl-2H-azepine

C9H14FN — CID 143142140

IUPACethane;2-fluoro-4-methyl-2H-azepine
SMILESCC.CC1=CC(F)N=CC=C1
InChIInChI=1S/C7H8FN.C2H6/c1-6-3-2-4-9-7(8)5-6;1-2/h2-5,7H,1H3;1-2H3
InChIKeyXUXJWHHISUVIBT-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.90
Rot. Bonds

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

ethane;2-fluoro-4-methyl-2H-azepine (PubChem CID 143142140) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is ethane;2-fluoro-4-methyl-2H-azepine.

Molecular Properties

Compound Nameethane;2-fluoro-4-methyl-2H-azepine
PubChem CID143142140
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Nameethane;2-fluoro-4-methyl-2H-azepine
SMILESCC.CC1=CC(F)N=CC=C1
InChIInChI=1S/C7H8FN.C2H6/c1-6-3-2-4-9-7(8)5-6;1-2/h2-5,7H,1H3;1-2H3
InChIKeyXUXJWHHISUVIBT-UHFFFAOYSA-N
XLogP2.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.90
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 ethane;2-fluoro-4-methyl-2H-azepine?
The IUPAC name of ethane;2-fluoro-4-methyl-2H-azepine (CID 143142140) is ethane;2-fluoro-4-methyl-2H-azepine.
What is the SMILES notation for ethane;2-fluoro-4-methyl-2H-azepine?
The canonical SMILES for ethane;2-fluoro-4-methyl-2H-azepine is CC.CC1=CC(F)N=CC=C1.
What is the InChIKey of ethane;2-fluoro-4-methyl-2H-azepine?
The InChIKey is XUXJWHHISUVIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN.C2H6/c1-6-3-2-4-9-7(8)5-6;1-2/h2-5,7H,1H3;1-2H3.
What are the key properties of ethane;2-fluoro-4-methyl-2H-azepine?
ethane;2-fluoro-4-methyl-2H-azepine has a molecular weight of 155.22 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-4-methyl-2H-azepine is sourced from PubChem (CID 143142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).