7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde

C12H14BrF3N2O — CID 144846783

IUPAC7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde
SMILESCC1CNc2cc(Br)ccc2N1C.O=CC(F)(F)F
InChIInChI=1S/C10H13BrN2.C2HF3O/c1-7-6-12-9-5-8(11)3-4-10(9)13(7)2;3-2(4,5)1-6/h3-5,7,12H,6H2,1-2H3;1H
InChIKeyRYKIAUAJEWTOIT-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.45
Rot. Bonds

About 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde

7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde (PubChem CID 144846783) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde
PubChem CID144846783
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde
SMILESCC1CNc2cc(Br)ccc2N1C.O=CC(F)(F)F
InChIInChI=1S/C10H13BrN2.C2HF3O/c1-7-6-12-9-5-8(11)3-4-10(9)13(7)2;3-2(4,5)1-6/h3-5,7,12H,6H2,1-2H3;1H
InChIKeyRYKIAUAJEWTOIT-UHFFFAOYSA-N
XLogP3.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde (CID 144846783) is 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde is CC1CNc2cc(Br)ccc2N1C.O=CC(F)(F)F.
What is the InChIKey of 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde?
The InChIKey is RYKIAUAJEWTOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2.C2HF3O/c1-7-6-12-9-5-8(11)3-4-10(9)13(7)2;3-2(4,5)1-6/h3-5,7,12H,6H2,1-2H3;1H.
What are the key properties of 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde?
7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde has a molecular weight of 339.16 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 144846783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).