1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one

C14H14BrF3N2O3 — CID 123367630

IUPAC1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one
SMILESCC1CN(C(=O)CCO)c2cc(Br)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C14H14BrF3N2O3/c1-8-7-19(12(22)4-5-21)11-6-9(15)2-3-10(11)20(8)13(23)14(16,17)18/h2-3,6,8,21H,4-5,7H2,1H3
InChIKeyYXBWDIZAPPKDLO-UHFFFAOYSA-N
MW395.18 g/mol
LogP2.46
Rot. Bonds2

About 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one

1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one (PubChem CID 123367630) has the molecular formula C14H14BrF3N2O3 and a molecular weight of 395.18 g/mol. Its IUPAC name is 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one
PubChem CID123367630
Molecular FormulaC14H14BrF3N2O3
Molecular Weight395.18 g/mol
Exact Mass394.01
IUPAC Name1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one
SMILESCC1CN(C(=O)CCO)c2cc(Br)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C14H14BrF3N2O3/c1-8-7-19(12(22)4-5-21)11-6-9(15)2-3-10(11)20(8)13(23)14(16,17)18/h2-3,6,8,21H,4-5,7H2,1H3
InChIKeyYXBWDIZAPPKDLO-UHFFFAOYSA-N
XLogP2.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one (CID 123367630) is 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one is CC1CN(C(=O)CCO)c2cc(Br)ccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is YXBWDIZAPPKDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O3/c1-8-7-19(12(22)4-5-21)11-6-9(15)2-3-10(11)20(8)13(23)14(16,17)18/h2-3,6,8,21H,4-5,7H2,1H3.
What are the key properties of 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one?
1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 395.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-3-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 123367630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).