methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate

C17H16F3NO3 — CID 70654791

IUPACmethyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(CC(C)(C)O)cc2F)n1
InChIInChI=1S/C17H16F3NO3/c1-17(2,23)8-9-6-11(19)14(12(20)7-9)15-10(18)4-5-13(21-15)16(22)24-3/h4-7,23H,8H2,1-3H3
InChIKeyLVBVSHHSWQGSNW-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.27
Rot. Bonds4

About methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate

methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate (PubChem CID 70654791) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate
PubChem CID70654791
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namemethyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(CC(C)(C)O)cc2F)n1
InChIInChI=1S/C17H16F3NO3/c1-17(2,23)8-9-6-11(19)14(12(20)7-9)15-10(18)4-5-13(21-15)16(22)24-3/h4-7,23H,8H2,1-3H3
InChIKeyLVBVSHHSWQGSNW-UHFFFAOYSA-N
XLogP3.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate (CID 70654791) is methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate is COC(=O)c1ccc(F)c(-c2c(F)cc(CC(C)(C)O)cc2F)n1.
What is the InChIKey of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate?
The InChIKey is LVBVSHHSWQGSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-17(2,23)8-9-6-11(19)14(12(20)7-9)15-10(18)4-5-13(21-15)16(22)24-3/h4-7,23H,8H2,1-3H3.
What are the key properties of methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate?
methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 70654791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).