oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one

C11H12F5NO5 — CID 159062739

IUPACoxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one
SMILESCN1CCC=C(C(=O)C(F)(F)C(F)(F)F)C1.O=C(O)C(=O)O
InChIInChI=1S/C9H10F5NO.C2H2O4/c1-15-4-2-3-6(5-15)7(16)8(10,11)9(12,13)14;3-1(4)2(5)6/h3H,2,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyJYRDDNCQOHRJLM-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.17
Rot. Bonds2

About oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one

oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one (PubChem CID 159062739) has the molecular formula C11H12F5NO5 and a molecular weight of 333.21 g/mol. Its IUPAC name is oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Nameoxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one
PubChem CID159062739
Molecular FormulaC11H12F5NO5
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Nameoxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one
SMILESCN1CCC=C(C(=O)C(F)(F)C(F)(F)F)C1.O=C(O)C(=O)O
InChIInChI=1S/C9H10F5NO.C2H2O4/c1-15-4-2-3-6(5-15)7(16)8(10,11)9(12,13)14;3-1(4)2(5)6/h3H,2,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyJYRDDNCQOHRJLM-UHFFFAOYSA-N
XLogP1.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one?
The IUPAC name of oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one (CID 159062739) is oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one.
What is the SMILES notation for oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one?
The canonical SMILES for oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one is CN1CCC=C(C(=O)C(F)(F)C(F)(F)F)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one?
The InChIKey is JYRDDNCQOHRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5NO.C2H2O4/c1-15-4-2-3-6(5-15)7(16)8(10,11)9(12,13)14;3-1(4)2(5)6/h3H,2,4-5H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one?
oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one has a molecular weight of 333.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2,2,3,3,3-pentafluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-one is sourced from PubChem (CID 159062739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).