3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one

C10H5F5N2O — CID 78294277

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one
SMILESO=C1N=C2C=CC=CC2N=C1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F5N2O/c11-9(12,10(13,14)15)7-8(18)17-6-4-2-1-3-5(6)16-7/h1-5H
InChIKeyFXTBSEWIFRJICA-UHFFFAOYSA-N
MW264.15 g/mol
LogP2.10
Rot. Bonds1

About 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one

3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one (PubChem CID 78294277) has the molecular formula C10H5F5N2O and a molecular weight of 264.15 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one
PubChem CID78294277
Molecular FormulaC10H5F5N2O
Molecular Weight264.15 g/mol
Exact Mass264.03
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one
SMILESO=C1N=C2C=CC=CC2N=C1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F5N2O/c11-9(12,10(13,14)15)7-8(18)17-6-4-2-1-3-5(6)16-7/h1-5H
InChIKeyFXTBSEWIFRJICA-UHFFFAOYSA-N
XLogP2.10
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-4aH-quinoxalin-2-one
CID 73825725
6-fluoro-4aH-quinoxalin-2-one
CID 76844842
3-fluoro-4aH-quinoxalin-2-one
CID 76851270
5-fluoro-4aH-quinoxalin-2-one
CID 76851473
8-fluoro-4aH-quinoxalin-2-one
CID 76851632
7,8-difluoro-4aH-quinoxalin-2-one
CID 77232676
3,7-bis(trifluoromethyl)-4aH-quinoxalin-2-one
CID 78180206
3-(1,1,2,2,3,3,4,4-octafluorobutyl)-3H-quinoxalin-2-one
CID 78265464
7-(trifluoromethyl)-4aH-quinoxalin-2-one
CID 85448757
6-Fluoro-4-(trifluoromethyl)quinolin-2(1H)-one
CID 91809266
(4aR)-7-fluoro-4aH-quinoxalin-2-one
CID 124662327
(4aS)-7-fluoro-4aH-quinoxalin-2-one
CID 124662328

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one (CID 78294277) is 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one is O=C1N=C2C=CC=CC2N=C1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one?
The InChIKey is FXTBSEWIFRJICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5N2O/c11-9(12,10(13,14)15)7-8(18)17-6-4-2-1-3-5(6)16-7/h1-5H.
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one?
3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one has a molecular weight of 264.15 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-4aH-quinoxalin-2-one is sourced from PubChem (CID 78294277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).