3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane

C17H20F3NO — CID 176701555

IUPAC3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane
SMILESCC.CC(C)(C)c1c(F)cc(F)cc1Oc1cncc(F)c1
InChIInChI=1S/C15H14F3NO.C2H6/c1-15(2,3)14-12(18)5-9(16)6-13(14)20-11-4-10(17)7-19-8-11;1-2/h4-8H,1-3H3;1-2H3
InChIKeyYIEKTDKXYLTEIF-UHFFFAOYSA-N
MW311.35 g/mol
LogP5.61
Rot. Bonds2

About 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane

3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane (PubChem CID 176701555) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane.

Molecular Properties

Compound Name3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane
PubChem CID176701555
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane
SMILESCC.CC(C)(C)c1c(F)cc(F)cc1Oc1cncc(F)c1
InChIInChI=1S/C15H14F3NO.C2H6/c1-15(2,3)14-12(18)5-9(16)6-13(14)20-11-4-10(17)7-19-8-11;1-2/h4-8H,1-3H3;1-2H3
InChIKeyYIEKTDKXYLTEIF-UHFFFAOYSA-N
XLogP5.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane?
The IUPAC name of 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane (CID 176701555) is 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane.
What is the SMILES notation for 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane?
The canonical SMILES for 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane is CC.CC(C)(C)c1c(F)cc(F)cc1Oc1cncc(F)c1.
What is the InChIKey of 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane?
The InChIKey is YIEKTDKXYLTEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO.C2H6/c1-15(2,3)14-12(18)5-9(16)6-13(14)20-11-4-10(17)7-19-8-11;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane?
3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane has a molecular weight of 311.35 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-3,5-difluorophenoxy)-5-fluoropyridine;ethane is sourced from PubChem (CID 176701555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).