2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one

C17H14F15NO2 — CID 46178209

IUPAC2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one
SMILESCOc1c(C(C)(C)C)[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C17H14F15NO2/c1-10(2,3)9-8(35-4)6(34)5-7(33-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h5H,1-4H3,(H,33,34)
InChIKeyGCKBJTMOJZBCQY-UHFFFAOYSA-N
MW549.27 g/mol
LogP6.51
Rot. Bonds7

About 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one

2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one (PubChem CID 46178209) has the molecular formula C17H14F15NO2 and a molecular weight of 549.27 g/mol. Its IUPAC name is 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one
PubChem CID46178209
Molecular FormulaC17H14F15NO2
Molecular Weight549.27 g/mol
Exact Mass549.08
IUPAC Name2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one
SMILESCOc1c(C(C)(C)C)[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C17H14F15NO2/c1-10(2,3)9-8(35-4)6(34)5-7(33-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h5H,1-4H3,(H,33,34)
InChIKeyGCKBJTMOJZBCQY-UHFFFAOYSA-N
XLogP6.51
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.27
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one?
The IUPAC name of 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one (CID 46178209) is 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one?
The canonical SMILES for 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one is COc1c(C(C)(C)C)[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1=O.
What is the InChIKey of 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one?
The InChIKey is GCKBJTMOJZBCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F15NO2/c1-10(2,3)9-8(35-4)6(34)5-7(33-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h5H,1-4H3,(H,33,34).
What are the key properties of 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one?
2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one has a molecular weight of 549.27 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one is sourced from PubChem (CID 46178209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).