5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol

C17H16Br2F4N4O7 — CID 167706081

IUPAC5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
SMILESCCC(F)(F)COc1ncc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)cnc1OCC(F)(F)CO
InChIInChI=1S/C9H9BrF2N2O3.C8H7BrF2N2O4/c1-2-9(11,12)5-17-8-7(14(15)16)3-6(10)4-13-8;9-5-1-6(13(15)16)7(12-2-5)17-4-8(10,11)3-14/h3-4H,2,5H2,1H3;1-2,14H,3-4H2
InChIKeyZCWHZLOBDZYUNC-UHFFFAOYSA-N
MW624.14 g/mol
LogP4.94
Rot. Bonds10

About 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol

5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol (PubChem CID 167706081) has the molecular formula C17H16Br2F4N4O7 and a molecular weight of 624.14 g/mol. Its IUPAC name is 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
PubChem CID167706081
Molecular FormulaC17H16Br2F4N4O7
Molecular Weight624.14 g/mol
Exact Mass621.93
IUPAC Name5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
SMILESCCC(F)(F)COc1ncc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)cnc1OCC(F)(F)CO
InChIInChI=1S/C9H9BrF2N2O3.C8H7BrF2N2O4/c1-2-9(11,12)5-17-8-7(14(15)16)3-6(10)4-13-8;9-5-1-6(13(15)16)7(12-2-5)17-4-8(10,11)3-14/h3-4H,2,5H2,1H3;1-2,14H,3-4H2
InChIKeyZCWHZLOBDZYUNC-UHFFFAOYSA-N
XLogP4.94
TPSA150.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.14
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
The IUPAC name of 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol (CID 167706081) is 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
The canonical SMILES for 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol is CCC(F)(F)COc1ncc(Br)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(Br)cnc1OCC(F)(F)CO.
What is the InChIKey of 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
The InChIKey is ZCWHZLOBDZYUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O3.C8H7BrF2N2O4/c1-2-9(11,12)5-17-8-7(14(15)16)3-6(10)4-13-8;9-5-1-6(13(15)16)7(12-2-5)17-4-8(10,11)3-14/h3-4H,2,5H2,1H3;1-2,14H,3-4H2.
What are the key properties of 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol?
5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol has a molecular weight of 624.14 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-difluorobutoxy)-3-nitropyridine;3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 167706081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).