butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C12H14F3NO3 — CID 55027486

IUPACbutyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCCCCOC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H14F3NO3/c1-2-3-6-19-11(18)8-16-7-9(12(13,14)15)4-5-10(16)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyBQLJOWCYIOZHFL-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.21
Rot. Bonds5

About butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 55027486) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID55027486
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namebutyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCCCCOC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H14F3NO3/c1-2-3-6-19-11(18)8-16-7-9(12(13,14)15)4-5-10(16)17/h4-5,7H,2-3,6,8H2,1H3
InChIKeyBQLJOWCYIOZHFL-UHFFFAOYSA-N
XLogP2.21
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 55027486) is butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is CCCCOC(=O)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is BQLJOWCYIOZHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-2-3-6-19-11(18)8-16-7-9(12(13,14)15)4-5-10(16)17/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 277.24 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 55027486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).