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

C14H8BrF3NO3- — CID 7062253

IUPAC5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESO=C([O-])c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H9BrF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)/p-1
InChIKeyMWXQWMZIZAEDKS-UHFFFAOYSA-M
MW375.12 g/mol
LogP2.04
Rot. Bonds3

About 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 7062253) has the molecular formula C14H8BrF3NO3- and a molecular weight of 375.12 g/mol. Its IUPAC name is 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID7062253
Molecular FormulaC14H8BrF3NO3-
Molecular Weight375.12 g/mol
Exact Mass373.96
IUPAC Name5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESO=C([O-])c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H9BrF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)/p-1
InChIKeyMWXQWMZIZAEDKS-UHFFFAOYSA-M
XLogP2.04
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.12
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
5-N-cyclopropyl-3-N-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3,5-dicarboxamide
CID 126676097
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
1-benzyl-5-bromo-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 165416864
N-(4-acetamidophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26843705
N-(2,6-dimethylphenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 7598829
2-methoxy-N-[5-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]acetamide
CID 6488675
5-chloro-2-imino-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 59151603
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
5-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 116619723
5-bromo-N-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxopyridine-3-carboxamide
CID 126675206
1-(5-bromo-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 7062253) is 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is O=C([O-])c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is MWXQWMZIZAEDKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9BrF3NO3/c15-10-5-11(13(21)22)12(20)19(7-10)6-8-2-1-3-9(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)/p-1.
What are the key properties of 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 375.12 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 7062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).