methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

C15H12F3NO3 — CID 1478466

IUPACmethyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)12-6-3-7-19(13(12)20)9-10-4-2-5-11(8-10)15(16,17)18/h2-8H,9H2,1H3
InChIKeyBJLHALAGRXDHQK-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 1478466) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID1478466
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)12-6-3-7-19(13(12)20)9-10-4-2-5-11(8-10)15(16,17)18/h2-8H,9H2,1H3
InChIKeyBJLHALAGRXDHQK-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 1478466) is methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is BJLHALAGRXDHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-14(21)12-6-3-7-19(13(12)20)9-10-4-2-5-11(8-10)15(16,17)18/h2-8H,9H2,1H3.
What are the key properties of methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
methyl 2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate 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-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 1478466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).