N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine

C12H17BrF2N4O3 — CID 130205975

IUPACN'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrF2N4O3/c1-17(2)4-5-18(3)11-8(13)6-9(19(20)21)12(16-11)22-7-10(14)15/h6,10H,4-5,7H2,1-3H3
InChIKeySVUFKYWBPMHDNC-UHFFFAOYSA-N
MW383.19 g/mol
LogP2.39
Rot. Bonds8

About N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 130205975) has the molecular formula C12H17BrF2N4O3 and a molecular weight of 383.19 g/mol. Its IUPAC name is N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID130205975
Molecular FormulaC12H17BrF2N4O3
Molecular Weight383.19 g/mol
Exact Mass382.05
IUPAC NameN'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrF2N4O3/c1-17(2)4-5-18(3)11-8(13)6-9(19(20)21)12(16-11)22-7-10(14)15/h6,10H,4-5,7H2,1-3H3
InChIKeySVUFKYWBPMHDNC-UHFFFAOYSA-N
XLogP2.39
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 52.39
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

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
5-bromo-2-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-2,3-diamine
CID 67356806
5-bromo-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 67356808
N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 67356964
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
6-isopropoxy-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 90427196
[6-[2-(Dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
CID 129239793
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878
N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitropyridin-3-yl]prop-2-enamide
CID 130206028
N'-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130206217
N,N-dimethyl-2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]acetamide
CID 141419191

Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (CID 130205975) is N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1Br.
What is the InChIKey of N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is SVUFKYWBPMHDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N4O3/c1-17(2)4-5-18(3)11-8(13)6-9(19(20)21)12(16-11)22-7-10(14)15/h6,10H,4-5,7H2,1-3H3.
What are the key properties of N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 383.19 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 130205975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).