3-ethyl-6-fluoro-3H-azepine-2,5-diamine

C8H12FN3 — CID 126756002

IUPAC3-ethyl-6-fluoro-3H-azepine-2,5-diamine
SMILESCCC1C=C(N)C(F)=CN=C1N
InChIInChI=1S/C8H12FN3/c1-2-5-3-7(10)6(9)4-12-8(5)11/h3-5H,2,10H2,1H3,(H2,11,12)
InChIKeyZUUWHZXLXJALDE-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.04
Rot. Bonds1

About 3-ethyl-6-fluoro-3H-azepine-2,5-diamine

3-ethyl-6-fluoro-3H-azepine-2,5-diamine (PubChem CID 126756002) has the molecular formula C8H12FN3 and a molecular weight of 169.20 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-3H-azepine-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-6-fluoro-3H-azepine-2,5-diamine
PubChem CID126756002
Molecular FormulaC8H12FN3
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name3-ethyl-6-fluoro-3H-azepine-2,5-diamine
SMILESCCC1C=C(N)C(F)=CN=C1N
InChIInChI=1S/C8H12FN3/c1-2-5-3-7(10)6(9)4-12-8(5)11/h3-5H,2,10H2,1H3,(H2,11,12)
InChIKeyZUUWHZXLXJALDE-UHFFFAOYSA-N
XLogP1.04
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-3H-azepine-2,5-diamine?
The IUPAC name of 3-ethyl-6-fluoro-3H-azepine-2,5-diamine (CID 126756002) is 3-ethyl-6-fluoro-3H-azepine-2,5-diamine.
What is the SMILES notation for 3-ethyl-6-fluoro-3H-azepine-2,5-diamine?
The canonical SMILES for 3-ethyl-6-fluoro-3H-azepine-2,5-diamine is CCC1C=C(N)C(F)=CN=C1N.
What is the InChIKey of 3-ethyl-6-fluoro-3H-azepine-2,5-diamine?
The InChIKey is ZUUWHZXLXJALDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3/c1-2-5-3-7(10)6(9)4-12-8(5)11/h3-5H,2,10H2,1H3,(H2,11,12).
What are the key properties of 3-ethyl-6-fluoro-3H-azepine-2,5-diamine?
3-ethyl-6-fluoro-3H-azepine-2,5-diamine has a molecular weight of 169.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-3H-azepine-2,5-diamine is sourced from PubChem (CID 126756002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).