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

C8H8F3N2O+ — CID 146317491

IUPAC(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccc(C(F)(F)F)cc1/C=N/O
InChIInChI=1S/C8H7F3N2O/c1-13-3-2-6(8(9,10)11)4-7(13)5-12-14/h2-5H,1H3/p+1
InChIKeyRUFJDPQYRUYEDD-UHFFFAOYSA-O
MW205.16 g/mol
LogP1.34
Rot. Bonds1

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

(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 146317491) has the molecular formula C8H8F3N2O+ and a molecular weight of 205.16 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID146317491
Molecular FormulaC8H8F3N2O+
Molecular Weight205.16 g/mol
Exact Mass205.06
IUPAC Name(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1ccc(C(F)(F)F)cc1/C=N/O
InChIInChI=1S/C8H7F3N2O/c1-13-3-2-6(8(9,10)11)4-7(13)5-12-14/h2-5H,1H3/p+1
InChIKeyRUFJDPQYRUYEDD-UHFFFAOYSA-O
XLogP1.34
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(NE)-N-[[1-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 162470031
N-[(1-methyl-4-propylpyridin-1-ium-2-yl)methylidene]hydroxylamine iodide
CID 3050870
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
CID 135467733
4-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-yl]butan-1-ol
CID 162470028
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
(NZ)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 98115057
N-[(2-fluoro-1-methylpyridin-1-ium-4-yl)methylidene]hydroxylamine
CID 136746111
hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135959467
N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
CID 3793179
methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135573580
(NE)-N-[(2-methyl-1,2-thiazol-2-ium-3-yl)methylidene]hydroxylamine
CID 135705603
(NE)-N-[(1,6-dimethylpyridin-1-ium-2-yl)methylidene]hydroxylamine iodide
CID 162470023

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine (CID 146317491) is (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine is C[n+]1ccc(C(F)(F)F)cc1/C=N/O.
What is the InChIKey of (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is RUFJDPQYRUYEDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7F3N2O/c1-13-3-2-6(8(9,10)11)4-7(13)5-12-14/h2-5H,1H3/p+1.
What are the key properties of (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 205.16 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 146317491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).