7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one

C19H16BrF3N2O2 — CID 155950678

IUPAC7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(c1ccc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C19H16BrF3N2O2/c1-18(2,19(21,22)23)12-5-3-11(4-6-12)17(27)25-10-16(26)24-14-9-13(20)7-8-15(14)25/h3-9H,10H2,1-2H3,(H,24,26)
InChIKeyKDIFJUQFXJXOSA-UHFFFAOYSA-N
MW441.25 g/mol
LogP4.89
Rot. Bonds2

About 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one

7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 155950678) has the molecular formula C19H16BrF3N2O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID155950678
Molecular FormulaC19H16BrF3N2O2
Molecular Weight441.25 g/mol
Exact Mass440.03
IUPAC Name7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(c1ccc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C19H16BrF3N2O2/c1-18(2,19(21,22)23)12-5-3-11(4-6-12)17(27)25-10-16(26)24-14-9-13(20)7-8-15(14)25/h3-9H,10H2,1-2H3,(H,24,26)
InChIKeyKDIFJUQFXJXOSA-UHFFFAOYSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one (CID 155950678) is 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one is CC(C)(c1ccc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)cc1)C(F)(F)F.
What is the InChIKey of 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is KDIFJUQFXJXOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O2/c1-18(2,19(21,22)23)12-5-3-11(4-6-12)17(27)25-10-16(26)24-14-9-13(20)7-8-15(14)25/h3-9H,10H2,1-2H3,(H,24,26).
What are the key properties of 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one?
7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 441.25 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 155950678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).