6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine

C12H19F2N5O3 — CID 130205878

IUPAC6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19F2N5O3/c1-17(2)4-5-18(3)11-8(15)6-9(19(20)21)12(16-11)22-7-10(13)14/h6,10H,4-5,7,15H2,1-3H3
InChIKeyMKDKJPOSPGHBBJ-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.21
Rot. Bonds8

About 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine

6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine (PubChem CID 130205878) has the molecular formula C12H19F2N5O3 and a molecular weight of 319.31 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
PubChem CID130205878
Molecular FormulaC12H19F2N5O3
Molecular Weight319.31 g/mol
Exact Mass319.15
IUPAC Name6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19F2N5O3/c1-17(2)4-5-18(3)11-8(15)6-9(19(20)21)12(16-11)22-7-10(13)14/h6,10H,4-5,7,15H2,1-3H3
InChIKeyMKDKJPOSPGHBBJ-UHFFFAOYSA-N
XLogP1.21
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
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 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine?
The IUPAC name of 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine (CID 130205878) is 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine?
The canonical SMILES for 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine is CN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1N.
What is the InChIKey of 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine?
The InChIKey is MKDKJPOSPGHBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O3/c1-17(2)4-5-18(3)11-8(15)6-9(19(20)21)12(16-11)22-7-10(13)14/h6,10H,4-5,7,15H2,1-3H3.
What are the key properties of 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine?
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine has a molecular weight of 319.31 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine is sourced from PubChem (CID 130205878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).