4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one

C15H12F5N3O — CID 132531268

IUPAC4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one
SMILESO=C(CC(Nc1cnccn1)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H12F5N3O/c16-14(17,15(18,19)20)12(23-13-9-21-6-7-22-13)8-11(24)10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,22,23)
InChIKeyIMHQUIKEPDHXKK-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.73
Rot. Bonds6

About 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one

4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one (PubChem CID 132531268) has the molecular formula C15H12F5N3O and a molecular weight of 345.27 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one
PubChem CID132531268
Molecular FormulaC15H12F5N3O
Molecular Weight345.27 g/mol
Exact Mass345.09
IUPAC Name4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one
SMILESO=C(CC(Nc1cnccn1)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H12F5N3O/c16-14(17,15(18,19)20)12(23-13-9-21-6-7-22-13)8-11(24)10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,22,23)
InChIKeyIMHQUIKEPDHXKK-UHFFFAOYSA-N
XLogP3.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one?
The IUPAC name of 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one (CID 132531268) is 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one?
The canonical SMILES for 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one is O=C(CC(Nc1cnccn1)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one?
The InChIKey is IMHQUIKEPDHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O/c16-14(17,15(18,19)20)12(23-13-9-21-6-7-22-13)8-11(24)10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,22,23).
What are the key properties of 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one?
4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one has a molecular weight of 345.27 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-1-phenyl-3-(pyrazin-2-ylamino)pentan-1-one is sourced from PubChem (CID 132531268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).