N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide

C12H16F3N3O3 — CID 107073520

IUPACN'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide
SMILESCc1ccc(/C(N)=N/O)c(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-8-3-4-9(10(16)17-20)11(19)18(8)5-2-6-21-7-12(13,14)15/h3-4,20H,2,5-7H2,1H3,(H2,16,17)
InChIKeySHBZZTWHKIUVNE-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.22
Rot. Bonds6

About N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide

N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide (PubChem CID 107073520) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide
PubChem CID107073520
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide
SMILESCc1ccc(/C(N)=N/O)c(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-8-3-4-9(10(16)17-20)11(19)18(8)5-2-6-21-7-12(13,14)15/h3-4,20H,2,5-7H2,1H3,(H2,16,17)
InChIKeySHBZZTWHKIUVNE-UHFFFAOYSA-N
XLogP1.22
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide (CID 107073520) is N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide is Cc1ccc(/C(N)=N/O)c(=O)n1CCCOCC(F)(F)F.
What is the InChIKey of N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide?
The InChIKey is SHBZZTWHKIUVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-8-3-4-9(10(16)17-20)11(19)18(8)5-2-6-21-7-12(13,14)15/h3-4,20H,2,5-7H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide?
N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide has a molecular weight of 307.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-methyl-2-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboximidamide is sourced from PubChem (CID 107073520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).