N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine

C11H8F6N6 — CID 132602373

IUPACN,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine
SMILESFc1nc(F)c(F)c(NCCCNc2nc(F)nc(F)c2F)n1
InChIInChI=1S/C11H8F6N6/c12-4-6(14)20-10(16)22-8(4)18-2-1-3-19-9-5(13)7(15)21-11(17)23-9/h1-3H2,(H,18,20,22)(H,19,21,23)
InChIKeyKBIJUVJHAYFXSS-UHFFFAOYSA-N
MW338.22 g/mol
LogP2.02
Rot. Bonds6

About N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine

N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine (PubChem CID 132602373) has the molecular formula C11H8F6N6 and a molecular weight of 338.22 g/mol. Its IUPAC name is N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine
PubChem CID132602373
Molecular FormulaC11H8F6N6
Molecular Weight338.22 g/mol
Exact Mass338.07
IUPAC NameN,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine
SMILESFc1nc(F)c(F)c(NCCCNc2nc(F)nc(F)c2F)n1
InChIInChI=1S/C11H8F6N6/c12-4-6(14)20-10(16)22-8(4)18-2-1-3-19-9-5(13)7(15)21-11(17)23-9/h1-3H2,(H,18,20,22)(H,19,21,23)
InChIKeyKBIJUVJHAYFXSS-UHFFFAOYSA-N
XLogP2.02
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine (CID 132602373) is N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine is Fc1nc(F)c(F)c(NCCCNc2nc(F)nc(F)c2F)n1.
What is the InChIKey of N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is KBIJUVJHAYFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N6/c12-4-6(14)20-10(16)22-8(4)18-2-1-3-19-9-5(13)7(15)21-11(17)23-9/h1-3H2,(H,18,20,22)(H,19,21,23).
What are the key properties of N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine?
N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 338.22 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,5,6-trifluoropyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 132602373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).