N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine

C9H13F2N3 — CID 21290587

IUPACN'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1cc(F)nc(F)c1
InChIInChI=1S/C9H13F2N3/c10-8-4-7(5-9(11)14-8)6-13-3-1-2-12/h4-5,13H,1-3,6,12H2
InChIKeyPMZNWPGFMGFDSR-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.80
Rot. Bonds5

About N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine

N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine (PubChem CID 21290587) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine
PubChem CID21290587
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC NameN'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1cc(F)nc(F)c1
InChIInChI=1S/C9H13F2N3/c10-8-4-7(5-9(11)14-8)6-13-3-1-2-12/h4-5,13H,1-3,6,12H2
InChIKeyPMZNWPGFMGFDSR-UHFFFAOYSA-N
XLogP0.80
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine (CID 21290587) is N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine is NCCCNCc1cc(F)nc(F)c1.
What is the InChIKey of N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine?
The InChIKey is PMZNWPGFMGFDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3/c10-8-4-7(5-9(11)14-8)6-13-3-1-2-12/h4-5,13H,1-3,6,12H2.
What are the key properties of N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine?
N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine has a molecular weight of 201.22 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,6-difluoro-4-pyridinyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 21290587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).