1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine

C12H18F2N4O3 — CID 130206033

IUPAC1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine
SMILESCNC(CN(C)C)c1ccc([N+](=O)[O-])c(OCC(F)F)n1
InChIInChI=1S/C12H18F2N4O3/c1-15-9(6-17(2)3)8-4-5-10(18(19)20)12(16-8)21-7-11(13)14/h4-5,9,11,15H,6-7H2,1-3H3
InChIKeyDBTVPKPQUCAWFD-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.46
Rot. Bonds8

About 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine

1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine (PubChem CID 130206033) has the molecular formula C12H18F2N4O3 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine
PubChem CID130206033
Molecular FormulaC12H18F2N4O3
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine
SMILESCNC(CN(C)C)c1ccc([N+](=O)[O-])c(OCC(F)F)n1
InChIInChI=1S/C12H18F2N4O3/c1-15-9(6-17(2)3)8-4-5-10(18(19)20)12(16-8)21-7-11(13)14/h4-5,9,11,15H,6-7H2,1-3H3
InChIKeyDBTVPKPQUCAWFD-UHFFFAOYSA-N
XLogP1.46
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine (CID 130206033) is 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine is CNC(CN(C)C)c1ccc([N+](=O)[O-])c(OCC(F)F)n1.
What is the InChIKey of 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is DBTVPKPQUCAWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3/c1-15-9(6-17(2)3)8-4-5-10(18(19)20)12(16-8)21-7-11(13)14/h4-5,9,11,15H,6-7H2,1-3H3.
What are the key properties of 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 304.30 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 130206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).