methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate

C16H12F3NO3 — CID 160623655

IUPACmethyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)ccc(CC(C)=O)c2F)n1
InChIInChI=1S/C16H12F3NO3/c1-8(21)7-9-3-4-10(17)13(14(9)19)15-11(18)5-6-12(20-15)16(22)23-2/h3-6H,7H2,1-2H3
InChIKeyRHACNBNREIOUNS-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.08
Rot. Bonds4

About methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate

methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate (PubChem CID 160623655) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate
PubChem CID160623655
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Namemethyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)ccc(CC(C)=O)c2F)n1
InChIInChI=1S/C16H12F3NO3/c1-8(21)7-9-3-4-10(17)13(14(9)19)15-11(18)5-6-12(20-15)16(22)23-2/h3-6H,7H2,1-2H3
InChIKeyRHACNBNREIOUNS-UHFFFAOYSA-N
XLogP3.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxylate
CID 70654789
methyl 6-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxylate
CID 70655263
ethane;methyl 5-fluoro-6-methylpyridine-2-carboxylate
CID 176560584
methyl 5-fluoro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 130063891
methyl 6-[2,6-difluoro-4-(2-methoxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxylate
CID 70655100
methyl 6-[4-(2-ethoxyethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxylate
CID 70655294
methyl 5-(fluoromethyl)-6-methylpyridine-2-carboxylate
CID 118048307
methyl 5-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636661
methyl 6-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxylate
CID 66652485
methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate
CID 70654920
methyl 6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate
CID 175822613
6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxylic acid
CID 151709379

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate (CID 160623655) is methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate is COC(=O)c1ccc(F)c(-c2c(F)ccc(CC(C)=O)c2F)n1.
What is the InChIKey of methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate?
The InChIKey is RHACNBNREIOUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-8(21)7-9-3-4-10(17)13(14(9)19)15-11(18)5-6-12(20-15)16(22)23-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate?
methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate has a molecular weight of 323.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,6-difluoro-3-(2-oxopropyl)phenyl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 160623655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).