5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine

C13H16BrF2N3O3 — CID 146197060

IUPAC5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)cnc1OCCCN1CCCCC1(F)F
InChIInChI=1S/C13H16BrF2N3O3/c14-10-8-11(19(20)21)12(17-9-10)22-7-3-6-18-5-2-1-4-13(18,15)16/h8-9H,1-7H2
InChIKeyBHCQHFSJLMIRDQ-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.60
Rot. Bonds6

About 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine

5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine (PubChem CID 146197060) has the molecular formula C13H16BrF2N3O3 and a molecular weight of 380.19 g/mol. Its IUPAC name is 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine
PubChem CID146197060
Molecular FormulaC13H16BrF2N3O3
Molecular Weight380.19 g/mol
Exact Mass379.03
IUPAC Name5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)cnc1OCCCN1CCCCC1(F)F
InChIInChI=1S/C13H16BrF2N3O3/c14-10-8-11(19(20)21)12(17-9-10)22-7-3-6-18-5-2-1-4-13(18,15)16/h8-9H,1-7H2
InChIKeyBHCQHFSJLMIRDQ-UHFFFAOYSA-N
XLogP3.60
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-nitro-2-pent-4-enoxypyridine
CID 79114231
5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine
CID 165373797
5-bromo-2-(cyclobutylmethoxy)-3-nitropyridine
CID 45158681
5-bromo-2-(1-methylpiperidin-4-yl)oxy-3-nitropyridine
CID 61374363
5-bromo-3-nitro-2-(2-thiophen-2-ylethoxy)pyridine
CID 54966722
5-bromo-2-[(4-bromophenyl)methoxy]-3-nitropyridine
CID 82831572
3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
CID 146211557
5-bromo-2-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-nitropyridine;8'-[6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-5-nitro-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 167701106
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
5-bromo-3-nitro-2-propan-2-yloxypyridine
CID 61373982
5-bromo-3-nitro-2-(2-propoxyphenoxy)pyridine
CID 61374167
6-(3-hydroxypropoxy)-5-nitropyridine-3-carboxylic acid
CID 81437686

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine?
The IUPAC name of 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine (CID 146197060) is 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine?
The canonical SMILES for 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine is O=[N+]([O-])c1cc(Br)cnc1OCCCN1CCCCC1(F)F.
What is the InChIKey of 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine?
The InChIKey is BHCQHFSJLMIRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N3O3/c14-10-8-11(19(20)21)12(17-9-10)22-7-3-6-18-5-2-1-4-13(18,15)16/h8-9H,1-7H2.
What are the key properties of 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine?
5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine has a molecular weight of 380.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2,2-difluoropiperidin-1-yl)propoxy]-3-nitropyridine is sourced from PubChem (CID 146197060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).