tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate

C11H14F3NO3 — CID 150528510

IUPACtert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(=O)CC1C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-10(2,3)18-9(17)15-5-4-7(16)6-8(15)11(12,13)14/h4-5,8H,6H2,1-3H3
InChIKeyIDIMFLKKUCXTDH-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.64
Rot. Bonds

About tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate (PubChem CID 150528510) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate
PubChem CID150528510
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nametert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(=O)CC1C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-10(2,3)18-9(17)15-5-4-7(16)6-8(15)11(12,13)14/h4-5,8H,6H2,1-3H3
InChIKeyIDIMFLKKUCXTDH-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate (CID 150528510) is tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(=O)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate?
The InChIKey is IDIMFLKKUCXTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-10(2,3)18-9(17)15-5-4-7(16)6-8(15)11(12,13)14/h4-5,8H,6H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate?
tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-(trifluoromethyl)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 150528510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).