N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide

C13H11ClFN3O — CID 126693461

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide
SMILESO=C(CF)/N=c1\ccccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H11ClFN3O/c14-11-5-4-10(8-16-11)9-18-6-2-1-3-12(18)17-13(19)7-15/h1-6,8H,7,9H2/b17-12+
InChIKeyMDGQAGPRDLVVIY-SFQUDFHCSA-N
MW279.70 g/mol
LogP1.98
Rot. Bonds3

About N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide

N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide (PubChem CID 126693461) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide
PubChem CID126693461
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide
SMILESO=C(CF)/N=c1\ccccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H11ClFN3O/c14-11-5-4-10(8-16-11)9-18-6-2-1-3-12(18)17-13(19)7-15/h1-6,8H,7,9H2/b17-12+
InChIKeyMDGQAGPRDLVVIY-SFQUDFHCSA-N
XLogP1.98
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide (CID 126693461) is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide is O=C(CF)/N=c1\ccccn1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide?
The InChIKey is MDGQAGPRDLVVIY-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-11-5-4-10(8-16-11)9-18-6-2-1-3-12(18)17-13(19)7-15/h1-6,8H,7,9H2/b17-12+.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide has a molecular weight of 279.70 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide is sourced from PubChem (CID 126693461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).