3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one

C12H6F8N2O — CID 78265464

IUPAC3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one
SMILESO=C1N=c2ccccc2=NC1C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H6F8N2O/c13-9(14)11(17,18)12(19,20)10(15,16)7-8(23)22-6-4-2-1-3-5(6)21-7/h1-4,7,9H
InChIKeyHOOWPTMIJIEYQF-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.01
Rot. Bonds4

About 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one

3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one (PubChem CID 78265464) has the molecular formula C12H6F8N2O and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one
PubChem CID78265464
Molecular FormulaC12H6F8N2O
Molecular Weight346.18 g/mol
Exact Mass346.04
IUPAC Name3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one
SMILESO=C1N=c2ccccc2=NC1C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H6F8N2O/c13-9(14)11(17,18)12(19,20)10(15,16)7-8(23)22-6-4-2-1-3-5(6)21-7/h1-4,7,9H
InChIKeyHOOWPTMIJIEYQF-UHFFFAOYSA-N
XLogP2.01
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
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-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one?
The IUPAC name of 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one (CID 78265464) is 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one is O=C1N=c2ccccc2=NC1C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one?
The InChIKey is HOOWPTMIJIEYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F8N2O/c13-9(14)11(17,18)12(19,20)10(15,16)7-8(23)22-6-4-2-1-3-5(6)21-7/h1-4,7,9H.
What are the key properties of 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one?
3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one has a molecular weight of 346.18 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one is sourced from PubChem (CID 78265464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).