8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine

C13H13BrFN3 — CID 90034625

IUPAC8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine
SMILESC=C(C)CNc1nc2c(Br)c(F)ccc2nc1C
InChIInChI=1S/C13H13BrFN3/c1-7(2)6-16-13-8(3)17-10-5-4-9(15)11(14)12(10)18-13/h4-5H,1,6H2,2-3H3,(H,16,18)
InChIKeyCCRSVCBRMUUBOM-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.83
Rot. Bonds3

About 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine

8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine (PubChem CID 90034625) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine
PubChem CID90034625
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine
SMILESC=C(C)CNc1nc2c(Br)c(F)ccc2nc1C
InChIInChI=1S/C13H13BrFN3/c1-7(2)6-16-13-8(3)17-10-5-4-9(15)11(14)12(10)18-13/h4-5H,1,6H2,2-3H3,(H,16,18)
InChIKeyCCRSVCBRMUUBOM-UHFFFAOYSA-N
XLogP3.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine?
The IUPAC name of 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine (CID 90034625) is 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine.
What is the SMILES notation for 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine?
The canonical SMILES for 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine is C=C(C)CNc1nc2c(Br)c(F)ccc2nc1C.
What is the InChIKey of 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine?
The InChIKey is CCRSVCBRMUUBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-7(2)6-16-13-8(3)17-10-5-4-9(15)11(14)12(10)18-13/h4-5H,1,6H2,2-3H3,(H,16,18).
What are the key properties of 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine?
8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine has a molecular weight of 310.17 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3-methyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine is sourced from PubChem (CID 90034625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).