4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one

C12H9F3N2O — CID 64567570

IUPAC4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one
SMILESO=C(CCC(F)(F)F)c1ccc2nccnc2c1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)4-3-11(18)8-1-2-9-10(7-8)17-6-5-16-9/h1-2,5-7H,3-4H2
InChIKeyOWQPISSPWMWONP-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.15
Rot. Bonds3

About 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one

4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one (PubChem CID 64567570) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one
PubChem CID64567570
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one
SMILESO=C(CCC(F)(F)F)c1ccc2nccnc2c1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)4-3-11(18)8-1-2-9-10(7-8)17-6-5-16-9/h1-2,5-7H,3-4H2
InChIKeyOWQPISSPWMWONP-UHFFFAOYSA-N
XLogP3.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

quinoxaline-6-carboxylic acid chloride
CID 86626600
1-quinoxalin-6-ylhex-4-yn-1-one
CID 104803233
2-(2,6-difluorophenyl)-1-quinoxalin-6-ylethanone
CID 114931324
4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
CID 114976562
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)quinoxaline-6-carboxamide
CID 107493646
potassium quinoxaline-6-carboxylate
CID 23662165
2-(2-chloro-5-fluorophenyl)-1-quinoxalin-6-ylethanone
CID 102617672
2-(5-bromo-3-pyridinyl)-1-quinoxalin-6-ylethanone
CID 104798917
1-(2,3-dihydro-1H-indol-6-yl)-4,4,4-trifluorobutan-1-one
CID 116612061
(E)-3-quinoxalin-6-yl-1-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]prop-2-en-1-one
CID 176900316
(2-fluoro-5-hydroxyphenyl)-quinoxalin-6-ylmethanone
CID 89478348
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one (CID 64567570) is 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one is O=C(CCC(F)(F)F)c1ccc2nccnc2c1.
What is the InChIKey of 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one?
The InChIKey is OWQPISSPWMWONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)4-3-11(18)8-1-2-9-10(7-8)17-6-5-16-9/h1-2,5-7H,3-4H2.
What are the key properties of 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one?
4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one has a molecular weight of 254.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one is sourced from PubChem (CID 64567570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).