[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate

C15H9F6N3O2 — CID 2746377

IUPAC[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate
SMILESNC(=NOC(=O)c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3O2/c16-14(17,18)9-4-1-3-8(7-9)12(22)24-26-13(25)10-5-2-6-11(23-10)15(19,20)21/h1-7H,(H2,22,24)
InChIKeyOVWRNNZZNGBHKZ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.60
Rot. Bonds3

About [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate

[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 2746377) has the molecular formula C15H9F6N3O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID2746377
Molecular FormulaC15H9F6N3O2
Molecular Weight377.24 g/mol
Exact Mass377.06
IUPAC Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate
SMILESNC(=NOC(=O)c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3O2/c16-14(17,18)9-4-1-3-8(7-9)12(22)24-26-13(25)10-5-2-6-11(23-10)15(19,20)21/h1-7H,(H2,22,24)
InChIKeyOVWRNNZZNGBHKZ-UHFFFAOYSA-N
XLogP3.60
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate (CID 2746377) is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate is NC(=NOC(=O)c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is OVWRNNZZNGBHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O2/c16-14(17,18)9-4-1-3-8(7-9)12(22)24-26-13(25)10-5-2-6-11(23-10)15(19,20)21/h1-7H,(H2,22,24).
What are the key properties of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate?
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 2746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).