butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

C11H12F3NO3 — CID 78929489

IUPACbutyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H12F3NO3/c1-2-3-6-18-10(17)7-4-5-8(11(12,13)14)15-9(7)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyYGQQNRFMVJLSOL-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.35
Rot. Bonds4

About butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate

butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 78929489) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID78929489
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namebutyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H12F3NO3/c1-2-3-6-18-10(17)7-4-5-8(11(12,13)14)15-9(7)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyYGQQNRFMVJLSOL-UHFFFAOYSA-N
XLogP2.35
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 78929489) is butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCCCOC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is YGQQNRFMVJLSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-3-6-18-10(17)7-4-5-8(11(12,13)14)15-9(7)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate?
butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 263.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 78929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).