2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol

C13H9F4N3O — CID 136836653

IUPAC2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol
SMILESC/C(=N/Nc1c(F)c(F)nc(F)c1F)c1ccccc1O
InChIInChI=1S/C13H9F4N3O/c1-6(7-4-2-3-5-8(7)21)19-20-11-9(14)12(16)18-13(17)10(11)15/h2-5,21H,1H3,(H,18,20)/b19-6-
InChIKeyBTPSZHXWTHCSAU-SWNXQHNESA-N
MW299.23 g/mol
LogP3.18
Rot. Bonds3

About 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol

2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol (PubChem CID 136836653) has the molecular formula C13H9F4N3O and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol
PubChem CID136836653
Molecular FormulaC13H9F4N3O
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC Name2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol
SMILESC/C(=N/Nc1c(F)c(F)nc(F)c1F)c1ccccc1O
InChIInChI=1S/C13H9F4N3O/c1-6(7-4-2-3-5-8(7)21)19-20-11-9(14)12(16)18-13(17)10(11)15/h2-5,21H,1H3,(H,18,20)/b19-6-
InChIKeyBTPSZHXWTHCSAU-SWNXQHNESA-N
XLogP3.18
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol?
The IUPAC name of 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol (CID 136836653) is 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol.
What is the SMILES notation for 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol?
The canonical SMILES for 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol is C/C(=N/Nc1c(F)c(F)nc(F)c1F)c1ccccc1O.
What is the InChIKey of 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol?
The InChIKey is BTPSZHXWTHCSAU-SWNXQHNESA-N. The full InChI is InChI=1S/C13H9F4N3O/c1-6(7-4-2-3-5-8(7)21)19-20-11-9(14)12(16)18-13(17)10(11)15/h2-5,21H,1H3,(H,18,20)/b19-6-.
What are the key properties of 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol?
2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol has a molecular weight of 299.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-methyl-N-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]carbonimidoyl]phenol is sourced from PubChem (CID 136836653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).