3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one

C16H22F3NO2 — CID 170109527

IUPAC3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC1CCOCC1n1cc(C(F)(F)F)cc(C(C)(C)C)c1=O
InChIInChI=1S/C16H22F3NO2/c1-10-5-6-22-9-13(10)20-8-11(16(17,18)19)7-12(14(20)21)15(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3
InChIKeyFVBFMNFZWWZRCH-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.76
Rot. Bonds1

About 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one

3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 170109527) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID170109527
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC1CCOCC1n1cc(C(F)(F)F)cc(C(C)(C)C)c1=O
InChIInChI=1S/C16H22F3NO2/c1-10-5-6-22-9-13(10)20-8-11(16(17,18)19)7-12(14(20)21)15(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3
InChIKeyFVBFMNFZWWZRCH-UHFFFAOYSA-N
XLogP3.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one (CID 170109527) is 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one is CC1CCOCC1n1cc(C(F)(F)F)cc(C(C)(C)C)c1=O.
What is the InChIKey of 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is FVBFMNFZWWZRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-10-5-6-22-9-13(10)20-8-11(16(17,18)19)7-12(14(20)21)15(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 317.35 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methyloxan-3-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 170109527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).