3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one

C13H8F6N2O — CID 141234878

IUPAC3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cc2ccc(F)cc2)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F6N2O/c14-8-3-1-7(2-4-8)5-9-6-10(11(22)21-20-9)12(15,16)13(17,18)19/h1-4,6H,5H2,(H,21,22)
InChIKeyIGTYLHMLMFVOGD-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.15
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one

3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one (PubChem CID 141234878) has the molecular formula C13H8F6N2O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one
PubChem CID141234878
Molecular FormulaC13H8F6N2O
Molecular Weight322.21 g/mol
Exact Mass322.05
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cc2ccc(F)cc2)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F6N2O/c14-8-3-1-7(2-4-8)5-9-6-10(11(22)21-20-9)12(15,16)13(17,18)19/h1-4,6H,5H2,(H,21,22)
InChIKeyIGTYLHMLMFVOGD-UHFFFAOYSA-N
XLogP3.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.15
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 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one (CID 141234878) is 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one is O=c1[nH]nc(Cc2ccc(F)cc2)cc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one?
The InChIKey is IGTYLHMLMFVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O/c14-8-3-1-7(2-4-8)5-9-6-10(11(22)21-20-9)12(15,16)13(17,18)19/h1-4,6H,5H2,(H,21,22).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one?
3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one has a molecular weight of 322.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 141234878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).