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

C12H17BrF2N4O3 — CID 130206039

IUPAC1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine
SMILESCNC(CN(C)C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrF2N4O3/c1-16-8(5-18(2)3)11-7(13)4-9(19(20)21)12(17-11)22-6-10(14)15/h4,8,10,16H,5-6H2,1-3H3
InChIKeyBSWNFTLLSNJWML-UHFFFAOYSA-N
MW383.19 g/mol
LogP2.22
Rot. Bonds8

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

1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine (PubChem CID 130206039) has the molecular formula C12H17BrF2N4O3 and a molecular weight of 383.19 g/mol. Its IUPAC name is 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine
PubChem CID130206039
Molecular FormulaC12H17BrF2N4O3
Molecular Weight383.19 g/mol
Exact Mass382.05
IUPAC Name1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine
SMILESCNC(CN(C)C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrF2N4O3/c1-16-8(5-18(2)3)11-7(13)4-9(19(20)21)12(17-11)22-6-10(14)15/h4,8,10,16H,5-6H2,1-3H3
InChIKeyBSWNFTLLSNJWML-UHFFFAOYSA-N
XLogP2.22
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 52.22
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-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine (CID 130206039) is 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine is CNC(CN(C)C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is BSWNFTLLSNJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N4O3/c1-16-8(5-18(2)3)11-7(13)4-9(19(20)21)12(17-11)22-6-10(14)15/h4,8,10,16H,5-6H2,1-3H3.
What are the key properties of 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine?
1-[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 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 130206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).