2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine

C19H23F6NO3 — CID 18681721

IUPAC2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
SMILESCC1(C)CC2(CC(C)(C)C1Oc1cc(C(F)(F)F)cc(C(F)(F)F)n1)OCCO2
InChIInChI=1S/C19H23F6NO3/c1-15(2)9-17(27-5-6-28-17)10-16(3,4)14(15)29-13-8-11(18(20,21)22)7-12(26-13)19(23,24)25/h7-8,14H,5-6,9-10H2,1-4H3
InChIKeyVWRHKGIKMDIKEB-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.46
Rot. Bonds2

About 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine

2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine (PubChem CID 18681721) has the molecular formula C19H23F6NO3 and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
PubChem CID18681721
Molecular FormulaC19H23F6NO3
Molecular Weight427.39 g/mol
Exact Mass427.16
IUPAC Name2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
SMILESCC1(C)CC2(CC(C)(C)C1Oc1cc(C(F)(F)F)cc(C(F)(F)F)n1)OCCO2
InChIInChI=1S/C19H23F6NO3/c1-15(2)9-17(27-5-6-28-17)10-16(3,4)14(15)29-13-8-11(18(20,21)22)7-12(26-13)19(23,24)25/h7-8,14H,5-6,9-10H2,1-4H3
InChIKeyVWRHKGIKMDIKEB-UHFFFAOYSA-N
XLogP5.46
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine?
The IUPAC name of 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine (CID 18681721) is 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine is CC1(C)CC2(CC(C)(C)C1Oc1cc(C(F)(F)F)cc(C(F)(F)F)n1)OCCO2.
What is the InChIKey of 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine?
The InChIKey is VWRHKGIKMDIKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO3/c1-15(2)9-17(27-5-6-28-17)10-16(3,4)14(15)29-13-8-11(18(20,21)22)7-12(26-13)19(23,24)25/h7-8,14H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine?
2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine has a molecular weight of 427.39 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 18681721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).