(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate

C11H3F5N2O2 — CID 130433132

IUPAC(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(F)nn1
InChIInChI=1S/C11H3F5N2O2/c12-4-3-5(13)9(16)10(8(4)15)20-11(19)6-1-2-7(14)18-17-6/h1-3H
InChIKeyZXFQXBUSBXTNBT-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.39
Rot. Bonds2

About (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate

(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate (PubChem CID 130433132) has the molecular formula C11H3F5N2O2 and a molecular weight of 290.15 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate
PubChem CID130433132
Molecular FormulaC11H3F5N2O2
Molecular Weight290.15 g/mol
Exact Mass290.01
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(F)nn1
InChIInChI=1S/C11H3F5N2O2/c12-4-3-5(13)9(16)10(8(4)15)20-11(19)6-1-2-7(14)18-17-6/h1-3H
InChIKeyZXFQXBUSBXTNBT-UHFFFAOYSA-N
XLogP2.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl) N-methylcarbamate
CID 155696614
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408
(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
CID 121361179
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate
CID 118930403
(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
CID 158687026
(2,3,5,6-tetrafluorophenyl) 3-sulfanylpropanoate
CID 59031857
bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
CID 87905798
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
CID 135564395
2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2544338
(6-methoxypyridazin-3-yl)-(2,3,4-trifluorophenyl)methanone
CID 103373289
(2,3,5,6-tetrafluorophenyl) 2-azidoacetate
CID 155414947

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate (CID 130433132) is (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate is O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(F)nn1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate?
The InChIKey is ZXFQXBUSBXTNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F5N2O2/c12-4-3-5(13)9(16)10(8(4)15)20-11(19)6-1-2-7(14)18-17-6/h1-3H.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate?
(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate has a molecular weight of 290.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate is sourced from PubChem (CID 130433132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).