2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide

C12H15F3N4O — CID 79876857

IUPAC2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N1CCCOCC1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)9-3-2-8(10(16)17)11(18-9)19-4-1-6-20-7-5-19/h2-3H,1,4-7H2,(H3,16,17)
InChIKeyACUQLBNMSXHLOD-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.61
Rot. Bonds2

About 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide

2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 79876857) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID79876857
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1N1CCCOCC1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)9-3-2-8(10(16)17)11(18-9)19-4-1-6-20-7-5-19/h2-3H,1,4-7H2,(H3,16,17)
InChIKeyACUQLBNMSXHLOD-UHFFFAOYSA-N
XLogP1.61
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 79876857) is 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C(F)(F)F)nc1N1CCCOCC1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is ACUQLBNMSXHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c13-12(14,15)9-3-2-8(10(16)17)11(18-9)19-4-1-6-20-7-5-19/h2-3H,1,4-7H2,(H3,16,17).
What are the key properties of 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 288.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 79876857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).