2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid

C14H8F6N2O3 — CID 86646547

IUPAC2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH]n2)ccc1F
InChIInChI=1S/C14H8F6N2O3/c15-10-2-1-6(4-8(10)12(24)25)3-7-5-9(11(23)22-21-7)13(16,17)14(18,19)20/h1-2,4-5H,3H2,(H,22,23)(H,24,25)
InChIKeyXZCCPIXMEGCNPI-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.85
Rot. Bonds4

About 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid

2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid (PubChem CID 86646547) has the molecular formula C14H8F6N2O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
PubChem CID86646547
Molecular FormulaC14H8F6N2O3
Molecular Weight366.22 g/mol
Exact Mass366.04
IUPAC Name2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH]n2)ccc1F
InChIInChI=1S/C14H8F6N2O3/c15-10-2-1-6(4-8(10)12(24)25)3-7-5-9(11(23)22-21-7)13(16,17)14(18,19)20/h1-2,4-5H,3H2,(H,22,23)(H,24,25)
InChIKeyXZCCPIXMEGCNPI-UHFFFAOYSA-N
XLogP2.85
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid (CID 86646547) is 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid is O=C(O)c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH]n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid?
The InChIKey is XZCCPIXMEGCNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O3/c15-10-2-1-6(4-8(10)12(24)25)3-7-5-9(11(23)22-21-7)13(16,17)14(18,19)20/h1-2,4-5H,3H2,(H,22,23)(H,24,25).
What are the key properties of 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid?
2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid has a molecular weight of 366.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 86646547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).