ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one

C17H24F3NO2 — CID 164558735

IUPACethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
SMILESCC.CC(C)c1cc(C(F)(F)F)cn(C2CC3(COC3)C2)c1=O
InChIInChI=1S/C15H18F3NO2.C2H6/c1-9(2)12-3-10(15(16,17)18)6-19(13(12)20)11-4-14(5-11)7-21-8-14;1-2/h3,6,9,11H,4-5,7-8H2,1-2H3;1-2H3
InChIKeyKAMHINJMBZVIHH-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.37
Rot. Bonds2

About ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one

ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164558735) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Nameethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
PubChem CID164558735
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nameethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
SMILESCC.CC(C)c1cc(C(F)(F)F)cn(C2CC3(COC3)C2)c1=O
InChIInChI=1S/C15H18F3NO2.C2H6/c1-9(2)12-3-10(15(16,17)18)6-19(13(12)20)11-4-14(5-11)7-21-8-14;1-2/h3,6,9,11H,4-5,7-8H2,1-2H3;1-2H3
InChIKeyKAMHINJMBZVIHH-UHFFFAOYSA-N
XLogP4.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one (CID 164558735) is ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one is CC.CC(C)c1cc(C(F)(F)F)cn(C2CC3(COC3)C2)c1=O.
What is the InChIKey of ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KAMHINJMBZVIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2.C2H6/c1-9(2)12-3-10(15(16,17)18)6-19(13(12)20)11-4-14(5-11)7-21-8-14;1-2/h3,6,9,11H,4-5,7-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one?
ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 331.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164558735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).