1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate

C9H5F6NO3 — CID 162419466

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(=O)[nH]c1
InChIInChI=1S/C9H5F6NO3/c10-8(11,12)7(9(13,14)15)19-6(18)4-1-2-5(17)16-3-4/h1-3,7H,(H,16,17)
InChIKeyXOMPQKXGIVRKIB-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.02
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 162419466) has the molecular formula C9H5F6NO3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate
PubChem CID162419466
Molecular FormulaC9H5F6NO3
Molecular Weight289.13 g/mol
Exact Mass289.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(=O)[nH]c1
InChIInChI=1S/C9H5F6NO3/c10-8(11,12)7(9(13,14)15)19-6(18)4-1-2-5(17)16-3-4/h1-3,7H,(H,16,17)
InChIKeyXOMPQKXGIVRKIB-UHFFFAOYSA-N
XLogP2.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate (CID 162419466) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(=O)[nH]c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is XOMPQKXGIVRKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO3/c10-8(11,12)7(9(13,14)15)19-6(18)4-1-2-5(17)16-3-4/h1-3,7H,(H,16,17).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 289.13 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 162419466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).