(2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate

C15H9F3N2O5 — CID 175043201

IUPAC(2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate
SMILESO=Cc1ccncc1OCc1cccc(C(=O)OC(=O)C(F)(F)F)n1
InChIInChI=1S/C15H9F3N2O5/c16-15(17,18)14(23)25-13(22)11-3-1-2-10(20-11)8-24-12-6-19-5-4-9(12)7-21/h1-7H,8H2
InChIKeyNPCVERFGYIKGCN-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.11
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate

(2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate (PubChem CID 175043201) has the molecular formula C15H9F3N2O5 and a molecular weight of 354.24 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate
PubChem CID175043201
Molecular FormulaC15H9F3N2O5
Molecular Weight354.24 g/mol
Exact Mass354.05
IUPAC Name(2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate
SMILESO=Cc1ccncc1OCc1cccc(C(=O)OC(=O)C(F)(F)F)n1
InChIInChI=1S/C15H9F3N2O5/c16-15(17,18)14(23)25-13(22)11-3-1-2-10(20-11)8-24-12-6-19-5-4-9(12)7-21/h1-7H,8H2
InChIKeyNPCVERFGYIKGCN-UHFFFAOYSA-N
XLogP2.11
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate (CID 175043201) is (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate is O=Cc1ccncc1OCc1cccc(C(=O)OC(=O)C(F)(F)F)n1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate?
The InChIKey is NPCVERFGYIKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O5/c16-15(17,18)14(23)25-13(22)11-3-1-2-10(20-11)8-24-12-6-19-5-4-9(12)7-21/h1-7H,8H2.
What are the key properties of (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate?
(2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 175043201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).