methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate

C15H12F3NO3 — CID 4558015

IUPACmethyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)12-5-3-2-4-10(12)8-19-9-11(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3
InChIKeyHPLKGFXIIRQZPV-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate

methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate (PubChem CID 4558015) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
PubChem CID4558015
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)12-5-3-2-4-10(12)8-19-9-11(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3
InChIKeyHPLKGFXIIRQZPV-UHFFFAOYSA-N
XLogP2.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]benzoate
CID 2623859
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid
CID 80720825
methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate
CID 55026654
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
potassium trifluoro-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]boranuide
CID 63703622
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate (CID 4558015) is methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The InChIKey is HPLKGFXIIRQZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-14(21)12-5-3-2-4-10(12)8-19-9-11(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3.
What are the key properties of methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate has a molecular weight of 311.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 4558015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).