4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine

C15H20F2N4O4 — CID 177245902

IUPAC4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCC3(CC2)OCCO3)cc1NCC(F)F
InChIInChI=1S/C15H20F2N4O4/c16-13(17)9-18-11-7-14(19-8-12(11)21(22)23)20-10-1-3-15(4-2-10)24-5-6-25-15/h7-8,10,13H,1-6,9H2,(H2,18,19,20)
InChIKeyLLTCPZGVXIEXKK-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.76
Rot. Bonds6

About 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine

4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine (PubChem CID 177245902) has the molecular formula C15H20F2N4O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine
PubChem CID177245902
Molecular FormulaC15H20F2N4O4
Molecular Weight358.35 g/mol
Exact Mass358.15
IUPAC Name4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC2CCC3(CC2)OCCO3)cc1NCC(F)F
InChIInChI=1S/C15H20F2N4O4/c16-13(17)9-18-11-7-14(19-8-12(11)21(22)23)20-10-1-3-15(4-2-10)24-5-6-25-15/h7-8,10,13H,1-6,9H2,(H2,18,19,20)
InChIKeyLLTCPZGVXIEXKK-UHFFFAOYSA-N
XLogP2.76
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine (CID 177245902) is 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine is O=[N+]([O-])c1cnc(NC2CCC3(CC2)OCCO3)cc1NCC(F)F.
What is the InChIKey of 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine?
The InChIKey is LLTCPZGVXIEXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O4/c16-13(17)9-18-11-7-14(19-8-12(11)21(22)23)20-10-1-3-15(4-2-10)24-5-6-25-15/h7-8,10,13H,1-6,9H2,(H2,18,19,20).
What are the key properties of 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine?
4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine has a molecular weight of 358.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine is sourced from PubChem (CID 177245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).