5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine

C14H24FN3 — CID 123652958

IUPAC5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
SMILESCCC1C/C(=N\C(C)C(C)(C)C)C(F)=CN=C1N
InChIInChI=1S/C14H24FN3/c1-6-10-7-12(11(15)8-17-13(10)16)18-9(2)14(3,4)5/h8-10H,6-7H2,1-5H3,(H2,16,17)/b18-12+
InChIKeyOCAJXBZRMZECJZ-LDADJPATSA-N
MW253.36 g/mol
LogP3.46
Rot. Bonds2

About 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine

5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine (PubChem CID 123652958) has the molecular formula C14H24FN3 and a molecular weight of 253.36 g/mol. Its IUPAC name is 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine.

Molecular Properties

Compound Name5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
PubChem CID123652958
Molecular FormulaC14H24FN3
Molecular Weight253.36 g/mol
Exact Mass253.20
IUPAC Name5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
SMILESCCC1C/C(=N\C(C)C(C)(C)C)C(F)=CN=C1N
InChIInChI=1S/C14H24FN3/c1-6-10-7-12(11(15)8-17-13(10)16)18-9(2)14(3,4)5/h8-10H,6-7H2,1-5H3,(H2,16,17)/b18-12+
InChIKeyOCAJXBZRMZECJZ-LDADJPATSA-N
XLogP3.46
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The IUPAC name of 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine (CID 123652958) is 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine.
What is the SMILES notation for 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The canonical SMILES for 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine is CCC1C/C(=N\C(C)C(C)(C)C)C(F)=CN=C1N.
What is the InChIKey of 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The InChIKey is OCAJXBZRMZECJZ-LDADJPATSA-N. The full InChI is InChI=1S/C14H24FN3/c1-6-10-7-12(11(15)8-17-13(10)16)18-9(2)14(3,4)5/h8-10H,6-7H2,1-5H3,(H2,16,17)/b18-12+.
What are the key properties of 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine has a molecular weight of 253.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine is sourced from PubChem (CID 123652958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).