N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide

C14H9ClF3N3O — CID 2746439

IUPACN-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
SMILESN/C(=N\C(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H9ClF3N3O/c15-10-4-1-8(2-5-10)13(22)21-12(19)11-6-3-9(7-20-11)14(16,17)18/h1-7H,(H2,19,21,22)
InChIKeyLYBHGKSVIASPID-UHFFFAOYSA-N
MW327.69 g/mol
LogP3.30
Rot. Bonds2

About N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide

N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide (PubChem CID 2746439) has the molecular formula C14H9ClF3N3O and a molecular weight of 327.69 g/mol. Its IUPAC name is N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
PubChem CID2746439
Molecular FormulaC14H9ClF3N3O
Molecular Weight327.69 g/mol
Exact Mass327.04
IUPAC NameN-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
SMILESN/C(=N\C(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H9ClF3N3O/c15-10-4-1-8(2-5-10)13(22)21-12(19)11-6-3-9(7-20-11)14(16,17)18/h1-7H,(H2,19,21,22)
InChIKeyLYBHGKSVIASPID-UHFFFAOYSA-N
XLogP3.30
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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3,4-dichloro-N'-[(1E)-1-pyridin-2-ylethylidene]benzohydrazide
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Frequently Asked Questions

What is the IUPAC name of N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide?
The IUPAC name of N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide (CID 2746439) is N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide.
What is the SMILES notation for N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide?
The canonical SMILES for N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide is N/C(=N\C(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide?
The InChIKey is LYBHGKSVIASPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O/c15-10-4-1-8(2-5-10)13(22)21-12(19)11-6-3-9(7-20-11)14(16,17)18/h1-7H,(H2,19,21,22).
What are the key properties of N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide?
N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide has a molecular weight of 327.69 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide is sourced from PubChem (CID 2746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).