2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline

C12H7F5N2O — CID 102479302

IUPAC2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline
SMILES[O-][n+]1ccccc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-6-3-1-2-4-19(6)20/h1-4,18H,5H2
InChIKeySUGDIDPLVKKUSV-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.63
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline

2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline (PubChem CID 102479302) has the molecular formula C12H7F5N2O and a molecular weight of 290.19 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline
PubChem CID102479302
Molecular FormulaC12H7F5N2O
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Name2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline
SMILES[O-][n+]1ccccc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-6-3-1-2-4-19(6)20/h1-4,18H,5H2
InChIKeySUGDIDPLVKKUSV-UHFFFAOYSA-N
XLogP2.63
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline (CID 102479302) is 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline is [O-][n+]1ccccc1CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline?
The InChIKey is SUGDIDPLVKKUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)18-5-6-3-1-2-4-19(6)20/h1-4,18H,5H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline?
2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline has a molecular weight of 290.19 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]aniline is sourced from PubChem (CID 102479302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).