2-fluoro-5-methyl-3,4-dihydro-2H-azepine

C7H10FN — CID 123433072

IUPAC2-fluoro-5-methyl-3,4-dihydro-2H-azepine
SMILESCC1=CC=NC(F)CC1
InChIInChI=1S/C7H10FN/c1-6-2-3-7(8)9-5-4-6/h4-5,7H,2-3H2,1H3
InChIKeyJORYEIDUEWBIMM-UHFFFAOYSA-N
MW127.16 g/mol
LogP2.09
Rot. Bonds

About 2-fluoro-5-methyl-3,4-dihydro-2H-azepine

2-fluoro-5-methyl-3,4-dihydro-2H-azepine (PubChem CID 123433072) has the molecular formula C7H10FN and a molecular weight of 127.16 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name2-fluoro-5-methyl-3,4-dihydro-2H-azepine
PubChem CID123433072
Molecular FormulaC7H10FN
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name2-fluoro-5-methyl-3,4-dihydro-2H-azepine
SMILESCC1=CC=NC(F)CC1
InChIInChI=1S/C7H10FN/c1-6-2-3-7(8)9-5-4-6/h4-5,7H,2-3H2,1H3
InChIKeyJORYEIDUEWBIMM-UHFFFAOYSA-N
XLogP2.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 52.09
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-5-methyl-3,4-dihydro-2H-azepine?
The IUPAC name of 2-fluoro-5-methyl-3,4-dihydro-2H-azepine (CID 123433072) is 2-fluoro-5-methyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 2-fluoro-5-methyl-3,4-dihydro-2H-azepine?
The canonical SMILES for 2-fluoro-5-methyl-3,4-dihydro-2H-azepine is CC1=CC=NC(F)CC1.
What is the InChIKey of 2-fluoro-5-methyl-3,4-dihydro-2H-azepine?
The InChIKey is JORYEIDUEWBIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN/c1-6-2-3-7(8)9-5-4-6/h4-5,7H,2-3H2,1H3.
What are the key properties of 2-fluoro-5-methyl-3,4-dihydro-2H-azepine?
2-fluoro-5-methyl-3,4-dihydro-2H-azepine has a molecular weight of 127.16 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 123433072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).