methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate

C18H15F4NO3 — CID 70654920

IUPACmethyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(C3(F)CCOCC3)cc2F)n1
InChIInChI=1S/C18H15F4NO3/c1-25-17(24)14-3-2-11(19)16(23-14)15-12(20)8-10(9-13(15)21)18(22)4-6-26-7-5-18/h2-3,8-9H,4-7H2,1H3
InChIKeyHPWZAGLNHQXZLK-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.93
Rot. Bonds3

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

methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate (PubChem CID 70654920) has the molecular formula C18H15F4NO3 and a molecular weight of 369.31 g/mol. Its IUPAC name is methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate
PubChem CID70654920
Molecular FormulaC18H15F4NO3
Molecular Weight369.31 g/mol
Exact Mass369.10
IUPAC Namemethyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(C3(F)CCOCC3)cc2F)n1
InChIInChI=1S/C18H15F4NO3/c1-25-17(24)14-3-2-11(19)16(23-14)15-12(20)8-10(9-13(15)21)18(22)4-6-26-7-5-18/h2-3,8-9H,4-7H2,1H3
InChIKeyHPWZAGLNHQXZLK-UHFFFAOYSA-N
XLogP3.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate (CID 70654920) is methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate is COC(=O)c1ccc(F)c(-c2c(F)cc(C3(F)CCOCC3)cc2F)n1.
What is the InChIKey of methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate?
The InChIKey is HPWZAGLNHQXZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO3/c1-25-17(24)14-3-2-11(19)16(23-14)15-12(20)8-10(9-13(15)21)18(22)4-6-26-7-5-18/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate?
methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate has a molecular weight of 369.31 g/mol, XLogP of 3.93, 3 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-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 70654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).