(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine

C9H10F3N2O2+ — CID 162470031

IUPAC(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccc(OCC(F)(F)F)cc1/C=N/O
InChIInChI=1S/C9H9F3N2O2/c1-14-3-2-8(4-7(14)5-13-15)16-6-9(10,11)12/h2-5H,6H2,1H3/p+1
InChIKeyAKMJORUMXLLCBR-UHFFFAOYSA-O
MW235.19 g/mol
LogP1.26
Rot. Bonds3

About (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 162470031) has the molecular formula C9H10F3N2O2+ and a molecular weight of 235.19 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID162470031
Molecular FormulaC9H10F3N2O2+
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccc(OCC(F)(F)F)cc1/C=N/O
InChIInChI=1S/C9H9F3N2O2/c1-14-3-2-8(4-7(14)5-13-15)16-6-9(10,11)12/h2-5H,6H2,1H3/p+1
InChIKeyAKMJORUMXLLCBR-UHFFFAOYSA-O
XLogP1.26
TPSA45.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine (CID 162470031) is (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine is C[n+]1ccc(OCC(F)(F)F)cc1/C=N/O.
What is the InChIKey of (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is AKMJORUMXLLCBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9F3N2O2/c1-14-3-2-8(4-7(14)5-13-15)16-6-9(10,11)12/h2-5H,6H2,1H3/p+1.
What are the key properties of (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 235.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 162470031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).