6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine

C13H20F3N3O — CID 115515323

IUPAC6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine
SMILESCC(C)COc1nc(NCCCC(F)(F)F)ccc1N
InChIInChI=1S/C13H20F3N3O/c1-9(2)8-20-12-10(17)4-5-11(19-12)18-7-3-6-13(14,15)16/h4-5,9H,3,6-8,17H2,1-2H3,(H,18,19)
InChIKeySVFVEDULZBHUOD-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.45
Rot. Bonds7

About 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine

6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine (PubChem CID 115515323) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine
PubChem CID115515323
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine
SMILESCC(C)COc1nc(NCCCC(F)(F)F)ccc1N
InChIInChI=1S/C13H20F3N3O/c1-9(2)8-20-12-10(17)4-5-11(19-12)18-7-3-6-13(14,15)16/h4-5,9H,3,6-8,17H2,1-2H3,(H,18,19)
InChIKeySVFVEDULZBHUOD-UHFFFAOYSA-N
XLogP3.45
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine?
The IUPAC name of 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine (CID 115515323) is 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine.
What is the SMILES notation for 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine?
The canonical SMILES for 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine is CC(C)COc1nc(NCCCC(F)(F)F)ccc1N.
What is the InChIKey of 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine?
The InChIKey is SVFVEDULZBHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9(2)8-20-12-10(17)4-5-11(19-12)18-7-3-6-13(14,15)16/h4-5,9H,3,6-8,17H2,1-2H3,(H,18,19).
What are the key properties of 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine?
6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine has a molecular weight of 291.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxy)-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-diamine is sourced from PubChem (CID 115515323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).