3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile

C13H18F2N4O — CID 103081550

IUPAC3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCCOCC(F)F)c(C#N)c1CC
InChIInChI=1S/C13H18F2N4O/c1-3-9-10(7-16)13(19-18-11(9)4-2)17-5-6-20-8-12(14)15/h12H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyMTQDNLKJPIASJC-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.17
Rot. Bonds8

About 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile

3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 103081550) has the molecular formula C13H18F2N4O and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID103081550
Molecular FormulaC13H18F2N4O
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCCOCC(F)F)c(C#N)c1CC
InChIInChI=1S/C13H18F2N4O/c1-3-9-10(7-16)13(19-18-11(9)4-2)17-5-6-20-8-12(14)15/h12H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyMTQDNLKJPIASJC-UHFFFAOYSA-N
XLogP2.17
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile (CID 103081550) is 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NCCOCC(F)F)c(C#N)c1CC.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is MTQDNLKJPIASJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O/c1-3-9-10(7-16)13(19-18-11(9)4-2)17-5-6-20-8-12(14)15/h12H,3-6,8H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile?
3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylamino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 103081550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).