6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide

C8H7ClF3N3O3 — CID 146162619

IUPAC6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide
SMILESNC(=NO)c1cnc(Cl)c(C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C8H7ClF3N3O3/c9-5-4(7(16,17)8(10,11)12)1-3(2-14-5)6(13)15-18/h1-2,16-18H,(H2,13,15)
InChIKeyPQBKXBKMYXOVEO-UHFFFAOYSA-N
MW285.61 g/mol
LogP0.53
Rot. Bonds2

About 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide

6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide (PubChem CID 146162619) has the molecular formula C8H7ClF3N3O3 and a molecular weight of 285.61 g/mol. Its IUPAC name is 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide
PubChem CID146162619
Molecular FormulaC8H7ClF3N3O3
Molecular Weight285.61 g/mol
Exact Mass285.01
IUPAC Name6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide
SMILESNC(=NO)c1cnc(Cl)c(C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C8H7ClF3N3O3/c9-5-4(7(16,17)8(10,11)12)1-3(2-14-5)6(13)15-18/h1-2,16-18H,(H2,13,15)
InChIKeyPQBKXBKMYXOVEO-UHFFFAOYSA-N
XLogP0.53
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide?
The IUPAC name of 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide (CID 146162619) is 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide?
The canonical SMILES for 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide is NC(=NO)c1cnc(Cl)c(C(O)(O)C(F)(F)F)c1.
What is the InChIKey of 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide?
The InChIKey is PQBKXBKMYXOVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3O3/c9-5-4(7(16,17)8(10,11)12)1-3(2-14-5)6(13)15-18/h1-2,16-18H,(H2,13,15).
What are the key properties of 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide?
6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide has a molecular weight of 285.61 g/mol, XLogP of 0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N'-hydroxy-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 146162619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).