N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine

C17H19F2N5O3 — CID 119127388

IUPACN-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CNC2CCCN(c3cccnn3)C2)c1
InChIInChI=1S/C17H19F2N5O3/c18-17(19)27-15-6-5-14(24(25)26)9-12(15)10-20-13-3-2-8-23(11-13)16-4-1-7-21-22-16/h1,4-7,9,13,17,20H,2-3,8,10-11H2
InChIKeyORTMKGBVSGDUSK-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.74
Rot. Bonds7

About N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine

N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 119127388) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID119127388
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC NameN-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESO=[N+]([O-])c1ccc(OC(F)F)c(CNC2CCCN(c3cccnn3)C2)c1
InChIInChI=1S/C17H19F2N5O3/c18-17(19)27-15-6-5-14(24(25)26)9-12(15)10-20-13-3-2-8-23(11-13)16-4-1-7-21-22-16/h1,4-7,9,13,17,20H,2-3,8,10-11H2
InChIKeyORTMKGBVSGDUSK-UHFFFAOYSA-N
XLogP2.74
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine (CID 119127388) is N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine is O=[N+]([O-])c1ccc(OC(F)F)c(CNC2CCCN(c3cccnn3)C2)c1.
What is the InChIKey of N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is ORTMKGBVSGDUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c18-17(19)27-15-6-5-14(24(25)26)9-12(15)10-20-13-3-2-8-23(11-13)16-4-1-7-21-22-16/h1,4-7,9,13,17,20H,2-3,8,10-11H2.
What are the key properties of N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine?
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 379.37 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 119127388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).