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

C8H11F2N3 — CID 21271663

IUPACN'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1cnc(F)cc1F
InChIInChI=1S/C8H11F2N3/c9-7-3-8(10)13-5-6(7)4-12-2-1-11/h3,5,12H,1-2,4,11H2
InChIKeyCPZOIVXPJWXWEU-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.41
Rot. Bonds4

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

N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine (PubChem CID 21271663) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine
PubChem CID21271663
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC NameN'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1cnc(F)cc1F
InChIInChI=1S/C8H11F2N3/c9-7-3-8(10)13-5-6(7)4-12-2-1-11/h3,5,12H,1-2,4,11H2
InChIKeyCPZOIVXPJWXWEU-UHFFFAOYSA-N
XLogP0.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.41
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'}

Analyze N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine (CID 21271663) is N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine is NCCNCc1cnc(F)cc1F.
What is the InChIKey of N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine?
The InChIKey is CPZOIVXPJWXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3/c9-7-3-8(10)13-5-6(7)4-12-2-1-11/h3,5,12H,1-2,4,11H2.
What are the key properties of N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine?
N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine has a molecular weight of 187.19 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,6-difluoro-3-pyridinyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 21271663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).