5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine

C12H20FN3 — CID 123304727

IUPAC5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
SMILESCCC(C)/N=C1\CC(CC)C(N)=NC=C1F
InChIInChI=1S/C12H20FN3/c1-4-8(3)16-11-6-9(5-2)12(14)15-7-10(11)13/h7-9H,4-6H2,1-3H3,(H2,14,15)/b16-11+
InChIKeyYPZMUAQEHLOMML-LFIBNONCSA-N
MW225.31 g/mol
LogP2.82
Rot. Bonds3

About 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine

5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine (PubChem CID 123304727) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine.

Molecular Properties

Compound Name5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
PubChem CID123304727
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
SMILESCCC(C)/N=C1\CC(CC)C(N)=NC=C1F
InChIInChI=1S/C12H20FN3/c1-4-8(3)16-11-6-9(5-2)12(14)15-7-10(11)13/h7-9H,4-6H2,1-3H3,(H2,14,15)/b16-11+
InChIKeyYPZMUAQEHLOMML-LFIBNONCSA-N
XLogP2.82
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.82
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-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The IUPAC name of 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine (CID 123304727) is 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine.
What is the SMILES notation for 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The canonical SMILES for 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine is CCC(C)/N=C1\CC(CC)C(N)=NC=C1F.
What is the InChIKey of 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The InChIKey is YPZMUAQEHLOMML-LFIBNONCSA-N. The full InChI is InChI=1S/C12H20FN3/c1-4-8(3)16-11-6-9(5-2)12(14)15-7-10(11)13/h7-9H,4-6H2,1-3H3,(H2,14,15)/b16-11+.
What are the key properties of 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine has a molecular weight of 225.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine is sourced from PubChem (CID 123304727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).