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

C12H18F2N4O3 — CID 130206217

IUPACN'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)F)n1
InChIInChI=1S/C12H18F2N4O3/c1-16(2)6-7-17(3)11-5-4-9(18(19)20)12(15-11)21-8-10(13)14/h4-5,10H,6-8H2,1-3H3
InChIKeySYWUFOBLKBFNDL-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.63
Rot. Bonds8

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

N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 130206217) has the molecular formula C12H18F2N4O3 and a molecular weight of 304.30 g/mol. Its IUPAC name is N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID130206217
Molecular FormulaC12H18F2N4O3
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC NameN'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)F)n1
InChIInChI=1S/C12H18F2N4O3/c1-16(2)6-7-17(3)11-5-4-9(18(19)20)12(15-11)21-8-10(13)14/h4-5,10H,6-8H2,1-3H3
InChIKeySYWUFOBLKBFNDL-UHFFFAOYSA-N
XLogP1.63
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
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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Related Compounds

6-Methoxy-N-methyl-3-nitropyridin-2-amine
CID 3023914
3-(6-Methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134789778
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
6-Methoxy-3-nitro-N-propylpyridin-2-amine
CID 3023912
N-ethyl-6-methoxy-3-nitropyridin-2-amine
CID 3023913
2-(6-Methoxy-3-nitro-2-pyridylamino)ethanol
CID 3023915
N-(6-Methoxy-3-nitro-2-pyridyl)ethylenediamine
CID 3023916
N-[3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]pentanamide
CID 21663107
N-(2-fluoroethyl)-6-methoxy-3-nitropyridin-2-amine
CID 23572217
5-Methyl-3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinamine
CID 59429814
6-(2,2-Difluoroethoxy)-5-methyl-3-nitro-2-pyridineamine
CID 59429835

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (CID 130206217) is N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1ccc([N+](=O)[O-])c(OCC(F)F)n1.
What is the InChIKey of N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is SYWUFOBLKBFNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3/c1-16(2)6-7-17(3)11-5-4-9(18(19)20)12(15-11)21-8-10(13)14/h4-5,10H,6-8H2,1-3H3.
What are the key properties of N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[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 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 130206217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).