1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone

C16H12BrF3N2O3 — CID 118080019

IUPAC1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)c2ccco2)c2cc(Br)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C16H12BrF3N2O3/c1-9-8-21(14(23)13-3-2-6-25-13)12-7-10(17)4-5-11(12)22(9)15(24)16(18,19)20/h2-7,9H,8H2,1H3
InChIKeyZDNIYTXCXGIMRK-UHFFFAOYSA-N
MW417.18 g/mol
LogP3.99
Rot. Bonds1

About 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone

1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 118080019) has the molecular formula C16H12BrF3N2O3 and a molecular weight of 417.18 g/mol. Its IUPAC name is 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone
PubChem CID118080019
Molecular FormulaC16H12BrF3N2O3
Molecular Weight417.18 g/mol
Exact Mass416.00
IUPAC Name1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)c2ccco2)c2cc(Br)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C16H12BrF3N2O3/c1-9-8-21(14(23)13-3-2-6-25-13)12-7-10(17)4-5-11(12)22(9)15(24)16(18,19)20/h2-7,9H,8H2,1H3
InChIKeyZDNIYTXCXGIMRK-UHFFFAOYSA-N
XLogP3.99
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[6-bromo-2-(fluoromethyl)-4-(furan-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079592
1-[(2S)-6-(4-fluorophenyl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080057
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079424
1-[6-benzoyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340626
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079138
5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one
CID 118079335
1-[6-(5-fluoropiperidin-3-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123983178
5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1-methylpiperidin-2-one
CID 146340822
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1,3-oxazol-2-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078994
1-[(2S)-6-[3-(dimethylamino)phenyl]-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079242
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(2-methyltriazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079754

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone (CID 118080019) is 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone is CC1CN(C(=O)c2ccco2)c2cc(Br)ccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZDNIYTXCXGIMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3/c1-9-8-21(14(23)13-3-2-6-25-13)12-7-10(17)4-5-11(12)22(9)15(24)16(18,19)20/h2-7,9H,8H2,1H3.
What are the key properties of 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone?
1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 417.18 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118080019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).